hexadecyl 12-methyltetradecanoate

C31H62O2 — CID 134812024

IUPAChexadecyl 12-methyltetradecanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(C)CC
InChIInChI=1S/C31H62O2/c1-4-6-7-8-9-10-11-12-13-14-17-20-23-26-29-33-31(32)28-25-22-19-16-15-18-21-24-27-30(3)5-2/h30H,4-29H2,1-3H3
InChIKeyGIDUBOFNOTYOQW-UHFFFAOYSA-N
MW466.84 g/mol
LogP10.96
Rot. Bonds27

About hexadecyl 12-methyltetradecanoate

hexadecyl 12-methyltetradecanoate (PubChem CID 134812024) has the molecular formula C31H62O2 and a molecular weight of 466.84 g/mol. Its IUPAC name is hexadecyl 12-methyltetradecanoate.

Molecular Properties

Compound Namehexadecyl 12-methyltetradecanoate
PubChem CID134812024
Molecular FormulaC31H62O2
Molecular Weight466.84 g/mol
Exact Mass466.47
IUPAC Namehexadecyl 12-methyltetradecanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(C)CC
InChIInChI=1S/C31H62O2/c1-4-6-7-8-9-10-11-12-13-14-17-20-23-26-29-33-31(32)28-25-22-19-16-15-18-21-24-27-30(3)5-2/h30H,4-29H2,1-3H3
InChIKeyGIDUBOFNOTYOQW-UHFFFAOYSA-N
XLogP10.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.84
LogP ≤ 510.96
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

tricosyl 12-methyltetradecanoate
CID 134812031
6-O-(3-methylpentyl) 1-O-nonyl hexanedioate
CID 91713970
(9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate
CID 170848877
14-methylhexadecyl (E)-docos-13-enoate
CID 166098058
15-methylheptadecyl (Z)-octadec-9-enoate
CID 166098449
16-methyloctadecyl tetracos-15-enoate
CID 166098386
19-methylhenicosyl (Z)-hexadec-9-enoate
CID 166098327
17-methylnonadecyl docos-13-enoate
CID 166097923
11-methyltridecyl (Z)-hexadec-9-enoate
CID 166097996
29-methylhentriacontyl (Z)-hexadec-9-enoate
CID 166098141
dipentyl 4-methylheptadecanedioate
CID 87117685
dioctyl 4-methyloctadecanedioate
CID 87117142

Frequently Asked Questions

What is the IUPAC name of hexadecyl 12-methyltetradecanoate?
The IUPAC name of hexadecyl 12-methyltetradecanoate (CID 134812024) is hexadecyl 12-methyltetradecanoate.
What is the SMILES notation for hexadecyl 12-methyltetradecanoate?
The canonical SMILES for hexadecyl 12-methyltetradecanoate is CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(C)CC.
What is the InChIKey of hexadecyl 12-methyltetradecanoate?
The InChIKey is GIDUBOFNOTYOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62O2/c1-4-6-7-8-9-10-11-12-13-14-17-20-23-26-29-33-31(32)28-25-22-19-16-15-18-21-24-27-30(3)5-2/h30H,4-29H2,1-3H3.
What are the key properties of hexadecyl 12-methyltetradecanoate?
hexadecyl 12-methyltetradecanoate has a molecular weight of 466.84 g/mol, XLogP of 10.96, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 12-methyltetradecanoate is sourced from PubChem (CID 134812024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).