14-methylpentadecyl henicosanoate

C37H74O2 — CID 57208181

IUPAC14-methylpentadecyl henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C37H74O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-28-31-34-37(38)39-35-32-29-26-23-20-17-18-21-24-27-30-33-36(2)3/h36H,4-35H2,1-3H3
InChIKeyQWKWQXPGNRISOV-UHFFFAOYSA-N
MW551.00 g/mol
LogP13.30
Rot. Bonds33

About 14-methylpentadecyl henicosanoate

14-methylpentadecyl henicosanoate (PubChem CID 57208181) has the molecular formula C37H74O2 and a molecular weight of 551.00 g/mol. Its IUPAC name is 14-methylpentadecyl henicosanoate.

Molecular Properties

Compound Name14-methylpentadecyl henicosanoate
PubChem CID57208181
Molecular FormulaC37H74O2
Molecular Weight551.00 g/mol
Exact Mass550.57
IUPAC Name14-methylpentadecyl henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C37H74O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-28-31-34-37(38)39-35-32-29-26-23-20-17-18-21-24-27-30-33-36(2)3/h36H,4-35H2,1-3H3
InChIKeyQWKWQXPGNRISOV-UHFFFAOYSA-N
XLogP13.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.00
LogP ≤ 513.30
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
heptadecyl 15-methylhexadecanoate
CID 175500056
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

Frequently Asked Questions

What is the IUPAC name of 14-methylpentadecyl henicosanoate?
The IUPAC name of 14-methylpentadecyl henicosanoate (CID 57208181) is 14-methylpentadecyl henicosanoate.
What is the SMILES notation for 14-methylpentadecyl henicosanoate?
The canonical SMILES for 14-methylpentadecyl henicosanoate is CCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 14-methylpentadecyl henicosanoate?
The InChIKey is QWKWQXPGNRISOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H74O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-28-31-34-37(38)39-35-32-29-26-23-20-17-18-21-24-27-30-33-36(2)3/h36H,4-35H2,1-3H3.
What are the key properties of 14-methylpentadecyl henicosanoate?
14-methylpentadecyl henicosanoate has a molecular weight of 551.00 g/mol, XLogP of 13.30, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methylpentadecyl henicosanoate is sourced from PubChem (CID 57208181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).