12-methyltridecyl heptadecanoate

C31H62O2 — CID 56935909

IUPAC12-methyltridecyl heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC(C)C
InChIInChI=1S/C31H62O2/c1-4-5-6-7-8-9-10-11-12-13-16-19-22-25-28-31(32)33-29-26-23-20-17-14-15-18-21-24-27-30(2)3/h30H,4-29H2,1-3H3
InChIKeyJNKKNVGLXUBQFW-UHFFFAOYSA-N
MW466.84 g/mol
LogP10.96
Rot. Bonds27

About 12-methyltridecyl heptadecanoate

12-methyltridecyl heptadecanoate (PubChem CID 56935909) has the molecular formula C31H62O2 and a molecular weight of 466.84 g/mol. Its IUPAC name is 12-methyltridecyl heptadecanoate.

Molecular Properties

Compound Name12-methyltridecyl heptadecanoate
PubChem CID56935909
Molecular FormulaC31H62O2
Molecular Weight466.84 g/mol
Exact Mass466.47
IUPAC Name12-methyltridecyl heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC(C)C
InChIInChI=1S/C31H62O2/c1-4-5-6-7-8-9-10-11-12-13-16-19-22-25-28-31(32)33-29-26-23-20-17-14-15-18-21-24-27-30(2)3/h30H,4-29H2,1-3H3
InChIKeyJNKKNVGLXUBQFW-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

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
18-methylnonadecyl hexanoate
CID 141224770

Frequently Asked Questions

What is the IUPAC name of 12-methyltridecyl heptadecanoate?
The IUPAC name of 12-methyltridecyl heptadecanoate (CID 56935909) is 12-methyltridecyl heptadecanoate.
What is the SMILES notation for 12-methyltridecyl heptadecanoate?
The canonical SMILES for 12-methyltridecyl heptadecanoate is CCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC(C)C.
What is the InChIKey of 12-methyltridecyl heptadecanoate?
The InChIKey is JNKKNVGLXUBQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62O2/c1-4-5-6-7-8-9-10-11-12-13-16-19-22-25-28-31(32)33-29-26-23-20-17-14-15-18-21-24-27-30(2)3/h30H,4-29H2,1-3H3.
What are the key properties of 12-methyltridecyl heptadecanoate?
12-methyltridecyl heptadecanoate 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 12-methyltridecyl heptadecanoate is sourced from PubChem (CID 56935909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).