3-methylbutyl nonadecanoate

C24H48O2 — CID 139899156

IUPAC3-methylbutyl nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OCCC(C)C
InChIInChI=1S/C24H48O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(25)26-22-21-23(2)3/h23H,4-22H2,1-3H3
InChIKeyRAKJZVHVVLAXBT-UHFFFAOYSA-N
MW368.65 g/mol
LogP8.23
Rot. Bonds20

About 3-methylbutyl nonadecanoate

3-methylbutyl nonadecanoate (PubChem CID 139899156) has the molecular formula C24H48O2 and a molecular weight of 368.65 g/mol. Its IUPAC name is 3-methylbutyl nonadecanoate.

Molecular Properties

Compound Name3-methylbutyl nonadecanoate
PubChem CID139899156
Molecular FormulaC24H48O2
Molecular Weight368.65 g/mol
Exact Mass368.37
IUPAC Name3-methylbutyl nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OCCC(C)C
InChIInChI=1S/C24H48O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(25)26-22-21-23(2)3/h23H,4-22H2,1-3H3
InChIKeyRAKJZVHVVLAXBT-UHFFFAOYSA-N
XLogP8.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.65
LogP ≤ 58.23
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

3-methylbutyl tetradecanoate;tetradecane
CID 174806569
6-O-(3-methylbutyl) 1-O-nonadecyl hexanedioate
CID 91713897
5-O-(3-methylbutyl) 1-O-tridecyl pentanedioate
CID 91708740
bis(3-methylbutyl) tetradecanedioate
CID 87116358
1-O-heptadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695965
1-O-hexadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695964
3-methylbutyl (Z)-hexadec-9-enoate
CID 87383164
1-O-heptyl 6-O-(4-methylpentyl) hexanedioate
CID 91714018
bis(8-methylnonyl) hexanedioate;dioctyl decanedioate;dioctyl nonanedioate
CID 158265833
9-methyldecyl tridecanoate
CID 139914424
6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate
CID 152566487
nonyl 14-methylpentadecanoate
CID 139914382

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl nonadecanoate?
The IUPAC name of 3-methylbutyl nonadecanoate (CID 139899156) is 3-methylbutyl nonadecanoate.
What is the SMILES notation for 3-methylbutyl nonadecanoate?
The canonical SMILES for 3-methylbutyl nonadecanoate is CCCCCCCCCCCCCCCCCCC(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl nonadecanoate?
The InChIKey is RAKJZVHVVLAXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(25)26-22-21-23(2)3/h23H,4-22H2,1-3H3.
What are the key properties of 3-methylbutyl nonadecanoate?
3-methylbutyl nonadecanoate has a molecular weight of 368.65 g/mol, XLogP of 8.23, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl nonadecanoate is sourced from PubChem (CID 139899156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).