16-methylheptadecyl pentanoate

C23H46O2 — CID 54533139

IUPAC16-methylheptadecyl pentanoate
SMILESCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C23H46O2/c1-4-5-20-23(24)25-21-18-16-14-12-10-8-6-7-9-11-13-15-17-19-22(2)3/h22H,4-21H2,1-3H3
InChIKeyYXXUJWYVEWSOGO-UHFFFAOYSA-N
MW354.62 g/mol
LogP7.84
Rot. Bonds19

About 16-methylheptadecyl pentanoate

16-methylheptadecyl pentanoate (PubChem CID 54533139) has the molecular formula C23H46O2 and a molecular weight of 354.62 g/mol. Its IUPAC name is 16-methylheptadecyl pentanoate.

Molecular Properties

Compound Name16-methylheptadecyl pentanoate
PubChem CID54533139
Molecular FormulaC23H46O2
Molecular Weight354.62 g/mol
Exact Mass354.35
IUPAC Name16-methylheptadecyl pentanoate
SMILESCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C23H46O2/c1-4-5-20-23(24)25-21-18-16-14-12-10-8-6-7-9-11-13-15-17-19-22(2)3/h22H,4-21H2,1-3H3
InChIKeyYXXUJWYVEWSOGO-UHFFFAOYSA-N
XLogP7.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.62
LogP ≤ 57.84
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

14-methylpentadecyl pentanoate
CID 157275601
17-methyloctadecyl pentanoate
CID 162024314
heptadecyl 15-methylhexadecanoate
CID 175500056
11-methyldodecyl heptanoate
CID 13109039
9-methyldecyl decanoate
CID 139914420
36-methylheptatriacontyl dodecanoate
CID 170564142
decyl 16-methylheptadecanoate
CID 3024804
nonyl 14-methylpentadecanoate
CID 139914382
octyl 13-methyltetradecanoate
CID 139914412
heptyl 9-methyldecanoate
CID 123447307
6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate
CID 152566487
bis(8-methylnonyl) hexanedioate;dioctyl decanedioate;dioctyl nonanedioate
CID 158265833

Frequently Asked Questions

What is the IUPAC name of 16-methylheptadecyl pentanoate?
The IUPAC name of 16-methylheptadecyl pentanoate (CID 54533139) is 16-methylheptadecyl pentanoate.
What is the SMILES notation for 16-methylheptadecyl pentanoate?
The canonical SMILES for 16-methylheptadecyl pentanoate is CCCCC(=O)OCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 16-methylheptadecyl pentanoate?
The InChIKey is YXXUJWYVEWSOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O2/c1-4-5-20-23(24)25-21-18-16-14-12-10-8-6-7-9-11-13-15-17-19-22(2)3/h22H,4-21H2,1-3H3.
What are the key properties of 16-methylheptadecyl pentanoate?
16-methylheptadecyl pentanoate has a molecular weight of 354.62 g/mol, XLogP of 7.84, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methylheptadecyl pentanoate is sourced from PubChem (CID 54533139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).