methyl 16-methyloctadecanoate

C20H40O2 — CID 520158

IUPACmethyl 16-methyloctadecanoate
SMILESCCC(C)CCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C20H40O2/c1-4-19(2)17-15-13-11-9-7-5-6-8-10-12-14-16-18-20(21)22-3/h19H,4-18H2,1-3H3
InChIKeyIAAPBHVWQFGAED-UHFFFAOYSA-N
MW312.54 g/mol
LogP6.67
Rot. Bonds16

About methyl 16-methyloctadecanoate

methyl 16-methyloctadecanoate (PubChem CID 520158) has the molecular formula C20H40O2 and a molecular weight of 312.54 g/mol. Its IUPAC name is methyl 16-methyloctadecanoate.

Molecular Properties

Compound Namemethyl 16-methyloctadecanoate
PubChem CID520158
Molecular FormulaC20H40O2
Molecular Weight312.54 g/mol
Exact Mass312.30
IUPAC Namemethyl 16-methyloctadecanoate
SMILESCCC(C)CCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C20H40O2/c1-4-19(2)17-15-13-11-9-7-5-6-8-10-12-14-16-18-20(21)22-3/h19H,4-18H2,1-3H3
InChIKeyIAAPBHVWQFGAED-UHFFFAOYSA-N
XLogP6.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
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

Phytanic Acid
CID 26840
Methyl Palmitate
CID 8181
Pristanic acid
CID 123929
Methyl Stearate
CID 8201
14-Methylpentadecanoic acid
CID 36247
Isobutyl Stearate
CID 12588
16-Methylheptadecanoic Acid
CID 21859
2-Hexyldecanoic acid
CID 32912
Bis(2-ethylhexyl) azelate
CID 7642
Diisodecyl Adipate
CID 33733
Ethyl cyclohexane propionate
CID 61466
Isoamyl Laurate
CID 61386

Frequently Asked Questions

What is the IUPAC name of methyl 16-methyloctadecanoate?
The IUPAC name of methyl 16-methyloctadecanoate (CID 520158) is methyl 16-methyloctadecanoate.
What is the SMILES notation for methyl 16-methyloctadecanoate?
The canonical SMILES for methyl 16-methyloctadecanoate is CCC(C)CCCCCCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl 16-methyloctadecanoate?
The InChIKey is IAAPBHVWQFGAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2/c1-4-19(2)17-15-13-11-9-7-5-6-8-10-12-14-16-18-20(21)22-3/h19H,4-18H2,1-3H3.
What are the key properties of methyl 16-methyloctadecanoate?
methyl 16-methyloctadecanoate has a molecular weight of 312.54 g/mol, XLogP of 6.67, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 16-methyloctadecanoate is sourced from PubChem (CID 520158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).