18-methylnonadecyl hexanoate

C26H52O2 — CID 141224770

IUPAC18-methylnonadecyl hexanoate
SMILESCCCCCC(=O)OCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C26H52O2/c1-4-5-19-23-26(27)28-24-21-18-16-14-12-10-8-6-7-9-11-13-15-17-20-22-25(2)3/h25H,4-24H2,1-3H3
InChIKeyRCMVYGPCKRCDBG-UHFFFAOYSA-N
MW396.70 g/mol
LogP9.01
Rot. Bonds22

About 18-methylnonadecyl hexanoate

18-methylnonadecyl hexanoate (PubChem CID 141224770) has the molecular formula C26H52O2 and a molecular weight of 396.70 g/mol. Its IUPAC name is 18-methylnonadecyl hexanoate.

Molecular Properties

Compound Name18-methylnonadecyl hexanoate
PubChem CID141224770
Molecular FormulaC26H52O2
Molecular Weight396.70 g/mol
Exact Mass396.40
IUPAC Name18-methylnonadecyl hexanoate
SMILESCCCCCC(=O)OCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C26H52O2/c1-4-5-19-23-26(27)28-24-21-18-16-14-12-10-8-6-7-9-11-13-15-17-20-22-25(2)3/h25H,4-24H2,1-3H3
InChIKeyRCMVYGPCKRCDBG-UHFFFAOYSA-N
XLogP9.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.70
LogP ≤ 59.01
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 18-methylnonadecyl hexanoate?
The IUPAC name of 18-methylnonadecyl hexanoate (CID 141224770) is 18-methylnonadecyl hexanoate.
What is the SMILES notation for 18-methylnonadecyl hexanoate?
The canonical SMILES for 18-methylnonadecyl hexanoate is CCCCCC(=O)OCCCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 18-methylnonadecyl hexanoate?
The InChIKey is RCMVYGPCKRCDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O2/c1-4-5-19-23-26(27)28-24-21-18-16-14-12-10-8-6-7-9-11-13-15-17-20-22-25(2)3/h25H,4-24H2,1-3H3.
What are the key properties of 18-methylnonadecyl hexanoate?
18-methylnonadecyl hexanoate has a molecular weight of 396.70 g/mol, XLogP of 9.01, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-methylnonadecyl hexanoate is sourced from PubChem (CID 141224770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).