butan-2-ylbenzene;ethane;2-(3-methoxypropoxycarbonyloxy)ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate

C36H66O9 — CID 157382303

IUPACbutan-2-ylbenzene;ethane;2-(3-methoxypropoxycarbonyloxy)ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate
SMILESCC.CC.CCC(C)(C)C(=O)OCC1CO1.CCC(C)(C)C(=O)OCCOC(=O)OCCCOC.CCC(C)c1ccccc1
InChIInChI=1S/C13H24O6.C10H14.C9H16O3.2C2H6/c1-5-13(2,3)11(14)17-9-10-19-12(15)18-8-6-7-16-4;1-3-9(2)10-7-5-4-6-8-10;1-4-9(2,3)8(10)12-6-7-5-11-7;2*1-2/h5-10H2,1-4H3;4-9H,3H2,1-2H3;7H,4-6H2,1-3H3;2*1-2H3
InChIKeyBLAGQIVNROEAHJ-UHFFFAOYSA-N
MW642.91 g/mol
LogP8.77
Rot. Bonds15

About butan-2-ylbenzene;ethane;2-(3-methoxypropoxycarbonyloxy)ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate

butan-2-ylbenzene;ethane;2-(3-methoxypropoxycarbonyloxy)ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate (PubChem CID 157382303) has the molecular formula C36H66O9 and a molecular weight of 642.91 g/mol. Its IUPAC name is butan-2-ylbenzene;ethane;2-(3-methoxypropoxycarbonyloxy)ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Namebutan-2-ylbenzene;ethane;2-(3-methoxypropoxycarbonyloxy)ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate
PubChem CID157382303
Molecular FormulaC36H66O9
Molecular Weight642.91 g/mol
Exact Mass642.47
IUPAC Namebutan-2-ylbenzene;ethane;2-(3-methoxypropoxycarbonyloxy)ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate
SMILESCC.CC.CCC(C)(C)C(=O)OCC1CO1.CCC(C)(C)C(=O)OCCOC(=O)OCCCOC.CCC(C)c1ccccc1
InChIInChI=1S/C13H24O6.C10H14.C9H16O3.2C2H6/c1-5-13(2,3)11(14)17-9-10-19-12(15)18-8-6-7-16-4;1-3-9(2)10-7-5-4-6-8-10;1-4-9(2,3)8(10)12-6-7-5-11-7;2*1-2/h5-10H2,1-4H3;4-9H,3H2,1-2H3;7H,4-6H2,1-3H3;2*1-2H3
InChIKeyBLAGQIVNROEAHJ-UHFFFAOYSA-N
XLogP8.77
TPSA109.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.91
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze butan-2-ylbenzene;ethane;2-(3-methoxypropoxycarbonyloxy)ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate 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

hexakis(butan-2-ylbenzene);1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;2-hydroxyethyl 2,2-dimethylbutanoate;bis(2-hydroxyethyl 2-methylbutanoate);2-hydroxypropyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate
CID 158615530
2-(3-acetyloxy-4,5-dimethyloxan-2-yl)oxyethyl 2,2-dimethylbutanoate;butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate
CID 162030037
2-(oxiran-2-ylmethoxy)ethyl 2,2-dimethylbutanoate
CID 21349115
butan-2-ylbenzene;butyl 2,2-dimethylbutanoate;butyl 2-methylbutanoate;2-methylbutan-2-ylbenzene;methyl 2-methylbutanoate
CID 159004277
4-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate
CID 167624856
butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate
CID 161204608
1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate
CID 90244525
3-(oxiran-2-yl)propyl 2,2-dimethylbutanoate
CID 134393945
butan-2-ylbenzene;1,2-dimethyl-1,2-dihydroacenaphthylene;1-ethoxyethyl 4-(2-methylbutan-2-yl)benzoate;methane;molecular hydrogen;oxiran-2-ylmethyl 2,2-dimethylbutanoate
CID 161050991
2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2,2-dimethylbutanoate;bis(2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-methylbutanoate);oxiran-2-ylmethyl 2,2-dimethylbutanoate;bis(oxiran-2-ylmethyl 2-methylbutanoate)
CID 157414291
butan-2-ylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;hexyl 2,2-dimethylbutanoate;bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);2-methoxyethyl 2,2-dimethylbutanoate;bis(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate)
CID 158943986
butan-2-ylbenzene;1-butan-2-yl-2,3,4,6-tetrafluoro-5-methylbenzene;difluoromethane;bis(2-fluoroethyl 2,2-dimethylbutanoate);fluoromethane;fluoromethyl hypofluorite;3-fluoropropyl 2,2-dimethylbutanoate;methane
CID 162234138

Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;ethane;2-(3-methoxypropoxycarbonyloxy)ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate?
The IUPAC name of butan-2-ylbenzene;ethane;2-(3-methoxypropoxycarbonyloxy)ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate (CID 157382303) is butan-2-ylbenzene;ethane;2-(3-methoxypropoxycarbonyloxy)ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate.
What is the SMILES notation for butan-2-ylbenzene;ethane;2-(3-methoxypropoxycarbonyloxy)ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate?
The canonical SMILES for butan-2-ylbenzene;ethane;2-(3-methoxypropoxycarbonyloxy)ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate is CC.CC.CCC(C)(C)C(=O)OCC1CO1.CCC(C)(C)C(=O)OCCOC(=O)OCCCOC.CCC(C)c1ccccc1.
What is the InChIKey of butan-2-ylbenzene;ethane;2-(3-methoxypropoxycarbonyloxy)ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate?
The InChIKey is BLAGQIVNROEAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O6.C10H14.C9H16O3.2C2H6/c1-5-13(2,3)11(14)17-9-10-19-12(15)18-8-6-7-16-4;1-3-9(2)10-7-5-4-6-8-10;1-4-9(2,3)8(10)12-6-7-5-11-7;2*1-2/h5-10H2,1-4H3;4-9H,3H2,1-2H3;7H,4-6H2,1-3H3;2*1-2H3.
What are the key properties of butan-2-ylbenzene;ethane;2-(3-methoxypropoxycarbonyloxy)ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate?
butan-2-ylbenzene;ethane;2-(3-methoxypropoxycarbonyloxy)ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate has a molecular weight of 642.91 g/mol, XLogP of 8.77, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylbenzene;ethane;2-(3-methoxypropoxycarbonyloxy)ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 157382303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).