decyl 16-methylheptadecanoate

C28H56O2 — CID 3024804

IUPACdecyl 16-methylheptadecanoate
SMILESCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C28H56O2/c1-4-5-6-7-8-17-20-23-26-30-28(29)25-22-19-16-14-12-10-9-11-13-15-18-21-24-27(2)3/h27H,4-26H2,1-3H3
InChIKeyUUHBCYOCNFWRAH-UHFFFAOYSA-N
MW424.75 g/mol
LogP9.79
Rot. Bonds24

About decyl 16-methylheptadecanoate

decyl 16-methylheptadecanoate (PubChem CID 3024804) has the molecular formula C28H56O2 and a molecular weight of 424.75 g/mol. Its IUPAC name is decyl 16-methylheptadecanoate.

Molecular Properties

Compound Namedecyl 16-methylheptadecanoate
PubChem CID3024804
Molecular FormulaC28H56O2
Molecular Weight424.75 g/mol
Exact Mass424.43
IUPAC Namedecyl 16-methylheptadecanoate
SMILESCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C28H56O2/c1-4-5-6-7-8-17-20-23-26-30-28(29)25-22-19-16-14-12-10-9-11-13-15-18-21-24-27(2)3/h27H,4-26H2,1-3H3
InChIKeyUUHBCYOCNFWRAH-UHFFFAOYSA-N
XLogP9.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.75
LogP ≤ 59.79
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
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
18-methylnonadecyl hexanoate
CID 141224770

Frequently Asked Questions

What is the IUPAC name of decyl 16-methylheptadecanoate?
The IUPAC name of decyl 16-methylheptadecanoate (CID 3024804) is decyl 16-methylheptadecanoate.
What is the SMILES notation for decyl 16-methylheptadecanoate?
The canonical SMILES for decyl 16-methylheptadecanoate is CCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC(C)C.
What is the InChIKey of decyl 16-methylheptadecanoate?
The InChIKey is UUHBCYOCNFWRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O2/c1-4-5-6-7-8-17-20-23-26-30-28(29)25-22-19-16-14-12-10-9-11-13-15-18-21-24-27(2)3/h27H,4-26H2,1-3H3.
What are the key properties of decyl 16-methylheptadecanoate?
decyl 16-methylheptadecanoate has a molecular weight of 424.75 g/mol, XLogP of 9.79, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 16-methylheptadecanoate is sourced from PubChem (CID 3024804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).