2-(2,2-dimethylbutanoyloxy)ethyl 4-hydroxybenzoate;tetrakis(2-hydroxyethyl 2-methylbutanoate);2-[(4-hydroxyphenyl)carbamoylamino]ethyl 2,2-dimethylbutanoate;N-(3-hydroxyphenyl)-2,2-dimethylbutanamide;(4-hydroxyphenyl)methyl 2,2-dimethylbutanoate;methane

C99H197N3O26 — CID 160890224

IUPAC2-(2,2-dimethylbutanoyloxy)ethyl 4-hydroxybenzoate;tetrakis(2-hydroxyethyl 2-methylbutanoate);2-[(4-hydroxyphenyl)carbamoylamino]ethyl 2,2-dimethylbutanoate;N-(3-hydroxyphenyl)-2,2-dimethylbutanamide;(4-hydroxyphenyl)methyl 2,2-dimethylbutanoate;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)Nc1cccc(O)c1.CCC(C)(C)C(=O)OCCNC(=O)Nc1ccc(O)cc1.CCC(C)(C)C(=O)OCCOC(=O)c1ccc(O)cc1.CCC(C)(C)C(=O)OCc1ccc(O)cc1.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCCO
InChIInChI=1S/C15H22N2O4.C15H20O5.C13H18O3.C12H17NO2.4C7H14O3.16CH4/c1-4-15(2,3)13(19)21-10-9-16-14(20)17-11-5-7-12(18)8-6-11;1-4-15(2,3)14(18)20-10-9-19-13(17)11-5-7-12(16)8-6-11;1-4-13(2,3)12(15)16-9-10-5-7-11(14)8-6-10;1-4-12(2,3)11(15)13-9-6-5-7-10(14)8-9;4*1-3-6(2)7(9)10-5-4-8;;;;;;;;;;;;;;;;/h5-8,18H,4,9-10H2,1-3H3,(H2,16,17,20);5-8,16H,4,9-10H2,1-3H3;5-8,14H,4,9H2,1-3H3;5-8,14H,4H2,1-3H3,(H,13,15);4*6,8H,3-5H2,1-2H3;16*1H4
InChIKeySOEAMPIRRALWAO-UHFFFAOYSA-N
MW1845.66 g/mol
LogP23.11
Rot. Bonds35

About 2-(2,2-dimethylbutanoyloxy)ethyl 4-hydroxybenzoate;tetrakis(2-hydroxyethyl 2-methylbutanoate);2-[(4-hydroxyphenyl)carbamoylamino]ethyl 2,2-dimethylbutanoate;N-(3-hydroxyphenyl)-2,2-dimethylbutanamide;(4-hydroxyphenyl)methyl 2,2-dimethylbutanoate;methane

2-(2,2-dimethylbutanoyloxy)ethyl 4-hydroxybenzoate;tetrakis(2-hydroxyethyl 2-methylbutanoate);2-[(4-hydroxyphenyl)carbamoylamino]ethyl 2,2-dimethylbutanoate;N-(3-hydroxyphenyl)-2,2-dimethylbutanamide;(4-hydroxyphenyl)methyl 2,2-dimethylbutanoate;methane (PubChem CID 160890224) has the molecular formula C99H197N3O26 and a molecular weight of 1845.66 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)ethyl 4-hydroxybenzoate;tetrakis(2-hydroxyethyl 2-methylbutanoate);2-[(4-hydroxyphenyl)carbamoylamino]ethyl 2,2-dimethylbutanoate;N-(3-hydroxyphenyl)-2,2-dimethylbutanamide;(4-hydroxyphenyl)methyl 2,2-dimethylbutanoate;methane.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoyloxy)ethyl 4-hydroxybenzoate;tetrakis(2-hydroxyethyl 2-methylbutanoate);2-[(4-hydroxyphenyl)carbamoylamino]ethyl 2,2-dimethylbutanoate;N-(3-hydroxyphenyl)-2,2-dimethylbutanamide;(4-hydroxyphenyl)methyl 2,2-dimethylbutanoate;methane
PubChem CID160890224
Molecular FormulaC99H197N3O26
Molecular Weight1845.66 g/mol
Exact Mass1844.42
IUPAC Name2-(2,2-dimethylbutanoyloxy)ethyl 4-hydroxybenzoate;tetrakis(2-hydroxyethyl 2-methylbutanoate);2-[(4-hydroxyphenyl)carbamoylamino]ethyl 2,2-dimethylbutanoate;N-(3-hydroxyphenyl)-2,2-dimethylbutanamide;(4-hydroxyphenyl)methyl 2,2-dimethylbutanoate;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)Nc1cccc(O)c1.CCC(C)(C)C(=O)OCCNC(=O)Nc1ccc(O)cc1.CCC(C)(C)C(=O)OCCOC(=O)c1ccc(O)cc1.CCC(C)(C)C(=O)OCc1ccc(O)cc1.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCCO
InChIInChI=1S/C15H22N2O4.C15H20O5.C13H18O3.C12H17NO2.4C7H14O3.16CH4/c1-4-15(2,3)13(19)21-10-9-16-14(20)17-11-5-7-12(18)8-6-11;1-4-15(2,3)14(18)20-10-9-19-13(17)11-5-7-12(16)8-6-11;1-4-13(2,3)12(15)16-9-10-5-7-11(14)8-6-10;1-4-12(2,3)11(15)13-9-6-5-7-10(14)8-9;4*1-3-6(2)7(9)10-5-4-8;;;;;;;;;;;;;;;;/h5-8,18H,4,9-10H2,1-3H3,(H2,16,17,20);5-8,16H,4,9-10H2,1-3H3;5-8,14H,4,9H2,1-3H3;5-8,14H,4H2,1-3H3,(H,13,15);4*6,8H,3-5H2,1-2H3;16*1H4
InChIKeySOEAMPIRRALWAO-UHFFFAOYSA-N
XLogP23.11
TPSA442.47 Ų
H-Bond Donors11
H-Bond Acceptors26
Rotatable Bonds35
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001845.66
LogP ≤ 523.11
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 2-(2,2-dimethylbutanoyloxy)ethyl 4-hydroxybenzoate;tetrakis(2-hydroxyethyl 2-methylbutanoate);2-[(4-hydroxyphenyl)carbamoylamino]ethyl 2,2-dimethylbutanoate;N-(3-hydroxyphenyl)-2,2-dimethylbutanamide;(4-hydroxyphenyl)methyl 2,2-dimethylbutanoate;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(benzylcarbamoylamino)ethyl 2-methylbutanoate;2-(phenylcarbamoylamino)ethyl 2-methylbutanoate;2-(phenylmethoxycarbonylamino)ethyl 2-methylbutanoate
CID 159520565
2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]ethyl 2,2-dimethylbutanoate
CID 59414698
4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxymethyl]benzoate
CID 140856684
ethyl 4-[2-(3-methylphenyl)ethylcarbamoylamino]benzoate
CID 108900678
2-ethoxyethyl 4-[(3-chlorophenyl)carbamoylamino]benzoate
CID 19171666
methyl 2-[(3-hydroxyphenyl)carbamoylamino]acetate
CID 108895907
ethyl 4-[2-(3-ethylphenoxy)ethylcarbamoylamino]benzoate
CID 112971975
2-hydroxyethyl N-(3-hydroxyphenyl)carbamate
CID 79345264
ethyl 4-[2-(4-hydroxyphenyl)ethylcarbamothioylamino]benzoate
CID 5100740
ethyl 4-(2-methoxyethylcarbamoylamino)benzoate
CID 47146237
2-(4-benzoylphenoxy)ethyl 2,2-dimethylbutanoate;N-[4-(4-benzoylphenyl)sulfanylphenyl]-2,2-dimethylbutanamide;bis(3,3-difluoropropyl 2,2-dimethylbutanoate);2-[4-(4-methoxybenzoyl)phenoxy]ethyl 2-methylbutanoate;3-tris(trimethylsilyloxy)silylpropyl 2,2-dimethylbutanoate
CID 160964021
benzyl 2-methylbutanoate;tris(3-butan-2-ylphenol);tetrakis(4-butan-2-ylphenol);bis(2,3-dihydroxypropyl 2-methylbutanoate);bis(2-hydroxyethyl 2-methylbutanoate);methane;bis(methyl 2-methylbutanoate)
CID 162155080

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl 4-hydroxybenzoate;tetrakis(2-hydroxyethyl 2-methylbutanoate);2-[(4-hydroxyphenyl)carbamoylamino]ethyl 2,2-dimethylbutanoate;N-(3-hydroxyphenyl)-2,2-dimethylbutanamide;(4-hydroxyphenyl)methyl 2,2-dimethylbutanoate;methane?
The IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl 4-hydroxybenzoate;tetrakis(2-hydroxyethyl 2-methylbutanoate);2-[(4-hydroxyphenyl)carbamoylamino]ethyl 2,2-dimethylbutanoate;N-(3-hydroxyphenyl)-2,2-dimethylbutanamide;(4-hydroxyphenyl)methyl 2,2-dimethylbutanoate;methane (CID 160890224) is 2-(2,2-dimethylbutanoyloxy)ethyl 4-hydroxybenzoate;tetrakis(2-hydroxyethyl 2-methylbutanoate);2-[(4-hydroxyphenyl)carbamoylamino]ethyl 2,2-dimethylbutanoate;N-(3-hydroxyphenyl)-2,2-dimethylbutanamide;(4-hydroxyphenyl)methyl 2,2-dimethylbutanoate;methane.
What is the SMILES notation for 2-(2,2-dimethylbutanoyloxy)ethyl 4-hydroxybenzoate;tetrakis(2-hydroxyethyl 2-methylbutanoate);2-[(4-hydroxyphenyl)carbamoylamino]ethyl 2,2-dimethylbutanoate;N-(3-hydroxyphenyl)-2,2-dimethylbutanamide;(4-hydroxyphenyl)methyl 2,2-dimethylbutanoate;methane?
The canonical SMILES for 2-(2,2-dimethylbutanoyloxy)ethyl 4-hydroxybenzoate;tetrakis(2-hydroxyethyl 2-methylbutanoate);2-[(4-hydroxyphenyl)carbamoylamino]ethyl 2,2-dimethylbutanoate;N-(3-hydroxyphenyl)-2,2-dimethylbutanamide;(4-hydroxyphenyl)methyl 2,2-dimethylbutanoate;methane is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)Nc1cccc(O)c1.CCC(C)(C)C(=O)OCCNC(=O)Nc1ccc(O)cc1.CCC(C)(C)C(=O)OCCOC(=O)c1ccc(O)cc1.CCC(C)(C)C(=O)OCc1ccc(O)cc1.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCCO.
What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)ethyl 4-hydroxybenzoate;tetrakis(2-hydroxyethyl 2-methylbutanoate);2-[(4-hydroxyphenyl)carbamoylamino]ethyl 2,2-dimethylbutanoate;N-(3-hydroxyphenyl)-2,2-dimethylbutanamide;(4-hydroxyphenyl)methyl 2,2-dimethylbutanoate;methane?
The InChIKey is SOEAMPIRRALWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4.C15H20O5.C13H18O3.C12H17NO2.4C7H14O3.16CH4/c1-4-15(2,3)13(19)21-10-9-16-14(20)17-11-5-7-12(18)8-6-11;1-4-15(2,3)14(18)20-10-9-19-13(17)11-5-7-12(16)8-6-11;1-4-13(2,3)12(15)16-9-10-5-7-11(14)8-6-10;1-4-12(2,3)11(15)13-9-6-5-7-10(14)8-9;4*1-3-6(2)7(9)10-5-4-8;;;;;;;;;;;;;;;;/h5-8,18H,4,9-10H2,1-3H3,(H2,16,17,20);5-8,16H,4,9-10H2,1-3H3;5-8,14H,4,9H2,1-3H3;5-8,14H,4H2,1-3H3,(H,13,15);4*6,8H,3-5H2,1-2H3;16*1H4.
What are the key properties of 2-(2,2-dimethylbutanoyloxy)ethyl 4-hydroxybenzoate;tetrakis(2-hydroxyethyl 2-methylbutanoate);2-[(4-hydroxyphenyl)carbamoylamino]ethyl 2,2-dimethylbutanoate;N-(3-hydroxyphenyl)-2,2-dimethylbutanamide;(4-hydroxyphenyl)methyl 2,2-dimethylbutanoate;methane?
2-(2,2-dimethylbutanoyloxy)ethyl 4-hydroxybenzoate;tetrakis(2-hydroxyethyl 2-methylbutanoate);2-[(4-hydroxyphenyl)carbamoylamino]ethyl 2,2-dimethylbutanoate;N-(3-hydroxyphenyl)-2,2-dimethylbutanamide;(4-hydroxyphenyl)methyl 2,2-dimethylbutanoate;methane has a molecular weight of 1845.66 g/mol, XLogP of 23.11, 35 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoyloxy)ethyl 4-hydroxybenzoate;tetrakis(2-hydroxyethyl 2-methylbutanoate);2-[(4-hydroxyphenyl)carbamoylamino]ethyl 2,2-dimethylbutanoate;N-(3-hydroxyphenyl)-2,2-dimethylbutanamide;(4-hydroxyphenyl)methyl 2,2-dimethylbutanoate;methane is sourced from PubChem (CID 160890224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).