6,6-dimethyloctyl 2-(2-methylprop-2-enoylamino)acetate;molecular hydrogen

C16H31NO3 — CID 145404622

IUPAC6,6-dimethyloctyl 2-(2-methylprop-2-enoylamino)acetate;molecular hydrogen
SMILESC=C(C)C(=O)NCC(=O)OCCCCCC(C)(C)CC.[H][H]
InChIInChI=1S/C16H29NO3.H2/c1-6-16(4,5)10-8-7-9-11-20-14(18)12-17-15(19)13(2)3;/h2,6-12H2,1,3-5H3,(H,17,19);1H
InChIKeyPRFXJTCMNLJDMJ-UHFFFAOYSA-N
MW285.43 g/mol
LogP3.46
Rot. Bonds10

About 6,6-dimethyloctyl 2-(2-methylprop-2-enoylamino)acetate;molecular hydrogen

6,6-dimethyloctyl 2-(2-methylprop-2-enoylamino)acetate;molecular hydrogen (PubChem CID 145404622) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is 6,6-dimethyloctyl 2-(2-methylprop-2-enoylamino)acetate;molecular hydrogen.

Molecular Properties

Compound Name6,6-dimethyloctyl 2-(2-methylprop-2-enoylamino)acetate;molecular hydrogen
PubChem CID145404622
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Name6,6-dimethyloctyl 2-(2-methylprop-2-enoylamino)acetate;molecular hydrogen
SMILESC=C(C)C(=O)NCC(=O)OCCCCCC(C)(C)CC.[H][H]
InChIInChI=1S/C16H29NO3.H2/c1-6-16(4,5)10-8-7-9-11-20-14(18)12-17-15(19)13(2)3;/h2,6-12H2,1,3-5H3,(H,17,19);1H
InChIKeyPRFXJTCMNLJDMJ-UHFFFAOYSA-N
XLogP3.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6,6-dimethyloctyl 2-(2-methylprop-2-enoylamino)acetate;molecular hydrogen 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

8,8-dimethyldecyl 2-methylprop-2-enoate
CID 58241592
4,4-dimethylhexyl acetate
CID 90020632
N-(2,2-dimethylhexyl)-2-methylprop-2-enamide
CID 129167634
3,3-dimethylpentyl 2-methylprop-2-enoate
CID 20670454
1-O-methyl 4-O-[2-(2-methylprop-2-enoylamino)ethyl] butanedioate
CID 88908253
23,23-dimethyltetracosyl 2-methylprop-2-enoate
CID 178182049
5,5-dimethyldecyl propanoate
CID 155717972
4-(2-methylprop-2-enoylamino)butyl acetate
CID 87413342
undecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 91693601
azane;methyl 5,5-dimethylheptanoate
CID 174428113
2-methyl-N-(octadecoxymethyl)prop-2-enamide
CID 54316435
3-(2-methylprop-2-enoylamino)propyl 3-oxoheptanoate
CID 87558294

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyloctyl 2-(2-methylprop-2-enoylamino)acetate;molecular hydrogen?
The IUPAC name of 6,6-dimethyloctyl 2-(2-methylprop-2-enoylamino)acetate;molecular hydrogen (CID 145404622) is 6,6-dimethyloctyl 2-(2-methylprop-2-enoylamino)acetate;molecular hydrogen.
What is the SMILES notation for 6,6-dimethyloctyl 2-(2-methylprop-2-enoylamino)acetate;molecular hydrogen?
The canonical SMILES for 6,6-dimethyloctyl 2-(2-methylprop-2-enoylamino)acetate;molecular hydrogen is C=C(C)C(=O)NCC(=O)OCCCCCC(C)(C)CC.[H][H].
What is the InChIKey of 6,6-dimethyloctyl 2-(2-methylprop-2-enoylamino)acetate;molecular hydrogen?
The InChIKey is PRFXJTCMNLJDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3.H2/c1-6-16(4,5)10-8-7-9-11-20-14(18)12-17-15(19)13(2)3;/h2,6-12H2,1,3-5H3,(H,17,19);1H.
What are the key properties of 6,6-dimethyloctyl 2-(2-methylprop-2-enoylamino)acetate;molecular hydrogen?
6,6-dimethyloctyl 2-(2-methylprop-2-enoylamino)acetate;molecular hydrogen has a molecular weight of 285.43 g/mol, XLogP of 3.46, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyloctyl 2-(2-methylprop-2-enoylamino)acetate;molecular hydrogen is sourced from PubChem (CID 145404622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).