heptadecyl 15-methylhexadecanoate

C34H68O2 — CID 175500056

IUPACheptadecyl 15-methylhexadecanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCC(C)C
InChIInChI=1S/C34H68O2/c1-4-5-6-7-8-9-10-11-12-13-17-20-23-26-29-32-36-34(35)31-28-25-22-19-16-14-15-18-21-24-27-30-33(2)3/h33H,4-32H2,1-3H3
InChIKeyJYLIBFCRLLKZBC-UHFFFAOYSA-N
MW508.92 g/mol
LogP12.13
Rot. Bonds30

About heptadecyl 15-methylhexadecanoate

heptadecyl 15-methylhexadecanoate (PubChem CID 175500056) has the molecular formula C34H68O2 and a molecular weight of 508.92 g/mol. Its IUPAC name is heptadecyl 15-methylhexadecanoate.

Molecular Properties

Compound Nameheptadecyl 15-methylhexadecanoate
PubChem CID175500056
Molecular FormulaC34H68O2
Molecular Weight508.92 g/mol
Exact Mass508.52
IUPAC Nameheptadecyl 15-methylhexadecanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCC(C)C
InChIInChI=1S/C34H68O2/c1-4-5-6-7-8-9-10-11-12-13-17-20-23-26-29-32-36-34(35)31-28-25-22-19-16-14-15-18-21-24-27-30-33(2)3/h33H,4-32H2,1-3H3
InChIKeyJYLIBFCRLLKZBC-UHFFFAOYSA-N
XLogP12.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.92
LogP ≤ 512.13
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

9-methyldecyl decanoate
CID 139914420
36-methylheptatriacontyl dodecanoate
CID 170564142
decyl 16-methylheptadecanoate
CID 3024804
6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate
CID 152566487
nonyl 14-methylpentadecanoate
CID 139914382
octyl 13-methyltetradecanoate
CID 139914412
heptyl 9-methyldecanoate
CID 123447307
11-methyldodecyl heptanoate
CID 13109039
bis(8-methylnonyl) hexanedioate;dioctyl decanedioate;dioctyl nonanedioate
CID 158265833
9-methyldecyl tridecanoate
CID 139914424
12-methyltridecyl heptadecanoate
CID 56935909
18-methylnonadecyl hexanoate
CID 141224770

Frequently Asked Questions

What is the IUPAC name of heptadecyl 15-methylhexadecanoate?
The IUPAC name of heptadecyl 15-methylhexadecanoate (CID 175500056) is heptadecyl 15-methylhexadecanoate.
What is the SMILES notation for heptadecyl 15-methylhexadecanoate?
The canonical SMILES for heptadecyl 15-methylhexadecanoate is CCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCC(C)C.
What is the InChIKey of heptadecyl 15-methylhexadecanoate?
The InChIKey is JYLIBFCRLLKZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68O2/c1-4-5-6-7-8-9-10-11-12-13-17-20-23-26-29-32-36-34(35)31-28-25-22-19-16-14-15-18-21-24-27-30-33(2)3/h33H,4-32H2,1-3H3.
What are the key properties of heptadecyl 15-methylhexadecanoate?
heptadecyl 15-methylhexadecanoate has a molecular weight of 508.92 g/mol, XLogP of 12.13, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 15-methylhexadecanoate is sourced from PubChem (CID 175500056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).