heptyl 2-butyl-2-methyloctanoate

C20H40O2 — CID 138503683

IUPACheptyl 2-butyl-2-methyloctanoate
SMILESCCCCCCCOC(=O)C(C)(CCCC)CCCCCC
InChIInChI=1S/C20H40O2/c1-5-8-11-13-15-18-22-19(21)20(4,16-10-7-3)17-14-12-9-6-2/h5-18H2,1-4H3
InChIKeyIZCRONUOCDLJEK-UHFFFAOYSA-N
MW312.54 g/mol
LogP6.67
Rot. Bonds15

About heptyl 2-butyl-2-methyloctanoate

heptyl 2-butyl-2-methyloctanoate (PubChem CID 138503683) has the molecular formula C20H40O2 and a molecular weight of 312.54 g/mol. Its IUPAC name is heptyl 2-butyl-2-methyloctanoate.

Molecular Properties

Compound Nameheptyl 2-butyl-2-methyloctanoate
PubChem CID138503683
Molecular FormulaC20H40O2
Molecular Weight312.54 g/mol
Exact Mass312.30
IUPAC Nameheptyl 2-butyl-2-methyloctanoate
SMILESCCCCCCCOC(=O)C(C)(CCCC)CCCCCC
InChIInChI=1S/C20H40O2/c1-5-8-11-13-15-18-22-19(21)20(4,16-10-7-3)17-14-12-9-6-2/h5-18H2,1-4H3
InChIKeyIZCRONUOCDLJEK-UHFFFAOYSA-N
XLogP6.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tetradecyl 2-butyl-2-methyldecanoate
CID 175595396
tridecyl 2-butyl-2-methyldecanoate
CID 175549124
undecyl 2-methyl-2-nonyltridecanoate
CID 175595362
decyl 2-methyl-2-pentyltetradecanoate
CID 175595411
tetradecyl 2-methyl-2-propyldecanoate
CID 175595393
tetradecyl 2-methyl-2-propylundecanoate
CID 175595471
heptadecyl 2-ethyl-2-methyldodecanoate
CID 175595439
2-[2-(2-ethoxyethoxy)ethoxy]ethyl 2-hexyl-2-methyloctanoate
CID 155411368
tridecyl 2,2-di(tridecyl)hexadecanoate
CID 175533725
hexyl 2,2-dihexyloctanoate
CID 90110386
octyl 2,2-dioctyldecanoate
CID 90110447
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605

Frequently Asked Questions

What is the IUPAC name of heptyl 2-butyl-2-methyloctanoate?
The IUPAC name of heptyl 2-butyl-2-methyloctanoate (CID 138503683) is heptyl 2-butyl-2-methyloctanoate.
What is the SMILES notation for heptyl 2-butyl-2-methyloctanoate?
The canonical SMILES for heptyl 2-butyl-2-methyloctanoate is CCCCCCCOC(=O)C(C)(CCCC)CCCCCC.
What is the InChIKey of heptyl 2-butyl-2-methyloctanoate?
The InChIKey is IZCRONUOCDLJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2/c1-5-8-11-13-15-18-22-19(21)20(4,16-10-7-3)17-14-12-9-6-2/h5-18H2,1-4H3.
What are the key properties of heptyl 2-butyl-2-methyloctanoate?
heptyl 2-butyl-2-methyloctanoate has a molecular weight of 312.54 g/mol, XLogP of 6.67, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-butyl-2-methyloctanoate is sourced from PubChem (CID 138503683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).