3-methylpentyl dodecanoate

C18H36O2 — CID 102295141

IUPAC3-methylpentyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCC(C)CC
InChIInChI=1S/C18H36O2/c1-4-6-7-8-9-10-11-12-13-14-18(19)20-16-15-17(3)5-2/h17H,4-16H2,1-3H3
InChIKeyUIMSBFGNJNJNGL-UHFFFAOYSA-N
MW284.48 g/mol
LogP5.89
Rot. Bonds14

About 3-methylpentyl dodecanoate

3-methylpentyl dodecanoate (PubChem CID 102295141) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is 3-methylpentyl dodecanoate.

Molecular Properties

Compound Name3-methylpentyl dodecanoate
PubChem CID102295141
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Name3-methylpentyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCC(C)CC
InChIInChI=1S/C18H36O2/c1-4-6-7-8-9-10-11-12-13-14-18(19)20-16-15-17(3)5-2/h17H,4-16H2,1-3H3
InChIKeyUIMSBFGNJNJNGL-UHFFFAOYSA-N
XLogP5.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 55.89
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

6-O-(3-methylpentyl) 1-O-nonyl hexanedioate
CID 91713970
1-O-heptyl 5-O-(3-methylpentyl) pentanedioate
CID 91706829
hexadecyl 12-methyltetradecanoate
CID 134812024
tricosyl 12-methyltetradecanoate
CID 134812031
bis(3-methyltetradecyl) hexanedioate
CID 177339640
3-methylheptyl octadecanoate
CID 174610316
bis(3-methylpentyl) pentanedioate
CID 91706840
3-methylbutyl tetradecanoate;tetradecane
CID 174806569
3-methylbutyl nonadecanoate
CID 139899156
[(3R)-3,7-dimethyloctyl] octadecanoate
CID 98525173
3,7,11,15-tetramethylhexadecyl octanoate
CID 87585610
3-O-(3-methylpentyl) 1-O-undecyl propanedioate
CID 91698755

Frequently Asked Questions

What is the IUPAC name of 3-methylpentyl dodecanoate?
The IUPAC name of 3-methylpentyl dodecanoate (CID 102295141) is 3-methylpentyl dodecanoate.
What is the SMILES notation for 3-methylpentyl dodecanoate?
The canonical SMILES for 3-methylpentyl dodecanoate is CCCCCCCCCCCC(=O)OCCC(C)CC.
What is the InChIKey of 3-methylpentyl dodecanoate?
The InChIKey is UIMSBFGNJNJNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2/c1-4-6-7-8-9-10-11-12-13-14-18(19)20-16-15-17(3)5-2/h17H,4-16H2,1-3H3.
What are the key properties of 3-methylpentyl dodecanoate?
3-methylpentyl dodecanoate has a molecular weight of 284.48 g/mol, XLogP of 5.89, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentyl dodecanoate is sourced from PubChem (CID 102295141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).