4-methyloctyl decanoate

C19H38O2 — CID 177339654

IUPAC4-methyloctyl decanoate
SMILESCCCCCCCCCC(=O)OCCCC(C)CCCC
InChIInChI=1S/C19H38O2/c1-4-6-8-9-10-11-12-16-19(20)21-17-13-15-18(3)14-7-5-2/h18H,4-17H2,1-3H3
InChIKeyBPJRMYNBQUFLIY-UHFFFAOYSA-N
MW298.51 g/mol
LogP6.28
Rot. Bonds15

About 4-methyloctyl decanoate

4-methyloctyl decanoate (PubChem CID 177339654) has the molecular formula C19H38O2 and a molecular weight of 298.51 g/mol. Its IUPAC name is 4-methyloctyl decanoate.

Molecular Properties

Compound Name4-methyloctyl decanoate
PubChem CID177339654
Molecular FormulaC19H38O2
Molecular Weight298.51 g/mol
Exact Mass298.29
IUPAC Name4-methyloctyl decanoate
SMILESCCCCCCCCCC(=O)OCCCC(C)CCCC
InChIInChI=1S/C19H38O2/c1-4-6-8-9-10-11-12-16-19(20)21-17-13-15-18(3)14-7-5-2/h18H,4-17H2,1-3H3
InChIKeyBPJRMYNBQUFLIY-UHFFFAOYSA-N
XLogP6.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.51
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-methyloctyl decanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyloctyl octanoate
CID 177339666
4-methyloctyl octadecanoate
CID 177339648
4-methyloctyl dodecanoate
CID 177339641
3-methylheptyl octadecanoate
CID 174610316
(9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate
CID 170848877
bis(4-methyloctyl) butanedioate
CID 177339681
dioctyl 4-methyloctadecanedioate
CID 87117142
dioctyl 4-methylicosanedioate
CID 87117346
dipentyl 4-methylicosanedioate
CID 87117326
dipentyl 4-methylheptadecanedioate
CID 87117685
bis(3-methyltetradecyl) hexanedioate
CID 177339640
6-(12-hydroxyoctadecanoyloxy)hexyl 12-methyloctadecanoate
CID 118488271

Frequently Asked Questions

What is the IUPAC name of 4-methyloctyl decanoate?
The IUPAC name of 4-methyloctyl decanoate (CID 177339654) is 4-methyloctyl decanoate.
What is the SMILES notation for 4-methyloctyl decanoate?
The canonical SMILES for 4-methyloctyl decanoate is CCCCCCCCCC(=O)OCCCC(C)CCCC.
What is the InChIKey of 4-methyloctyl decanoate?
The InChIKey is BPJRMYNBQUFLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O2/c1-4-6-8-9-10-11-12-16-19(20)21-17-13-15-18(3)14-7-5-2/h18H,4-17H2,1-3H3.
What are the key properties of 4-methyloctyl decanoate?
4-methyloctyl decanoate has a molecular weight of 298.51 g/mol, XLogP of 6.28, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyloctyl decanoate is sourced from PubChem (CID 177339654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).