(2-methyl-2-octyldodecyl) pentanoate

C26H52O2 — CID 138503854

IUPAC(2-methyl-2-octyldodecyl) pentanoate
SMILESCCCCCCCCCCC(C)(CCCCCCCC)COC(=O)CCCC
InChIInChI=1S/C26H52O2/c1-5-8-11-13-15-16-18-20-23-26(4,22-19-17-14-12-9-6-2)24-28-25(27)21-10-7-3/h5-24H2,1-4H3
InChIKeyCPXJWXRCGGTWBY-UHFFFAOYSA-N
MW396.70 g/mol
LogP9.01
Rot. Bonds21

About (2-methyl-2-octyldodecyl) pentanoate

(2-methyl-2-octyldodecyl) pentanoate (PubChem CID 138503854) has the molecular formula C26H52O2 and a molecular weight of 396.70 g/mol. Its IUPAC name is (2-methyl-2-octyldodecyl) pentanoate.

Molecular Properties

Compound Name(2-methyl-2-octyldodecyl) pentanoate
PubChem CID138503854
Molecular FormulaC26H52O2
Molecular Weight396.70 g/mol
Exact Mass396.40
IUPAC Name(2-methyl-2-octyldodecyl) pentanoate
SMILESCCCCCCCCCCC(C)(CCCCCCCC)COC(=O)CCCC
InChIInChI=1S/C26H52O2/c1-5-8-11-13-15-16-18-20-23-26(4,22-19-17-14-12-9-6-2)24-28-25(27)21-10-7-3/h5-24H2,1-4H3
InChIKeyCPXJWXRCGGTWBY-UHFFFAOYSA-N
XLogP9.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
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'}

Analyze (2-methyl-2-octyldodecyl) pentanoate 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

(2-decyl-2-methyltetradecyl) dodecanoate
CID 138503814
(2-methyl-2-octyldodecyl) dodecanoate
CID 138503903
(2-hexyl-2-methyldecyl) octadecanoate
CID 138503916
(2-butyl-2-methyloctyl) tetradecanoate
CID 138503941
(2-butyl-2-methyloctyl) hexadecanoate
CID 138503948
[2-methyl-3-pentadecanoyloxy-2-(pentadecanoyloxymethyl)propyl] pentadecanoate
CID 102240326
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octadecanoate
CID 6455786
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octanoate
CID 54006493
2,2-dimethyloctyl butanoate
CID 126672367
(2-methyl-2-octyldodecyl) acetate
CID 138503914
(2,2-dimethyl-3-nonanoyloxypropyl) decanoate
CID 123293931
(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-octyldodecyl) pentanoate?
The IUPAC name of (2-methyl-2-octyldodecyl) pentanoate (CID 138503854) is (2-methyl-2-octyldodecyl) pentanoate.
What is the SMILES notation for (2-methyl-2-octyldodecyl) pentanoate?
The canonical SMILES for (2-methyl-2-octyldodecyl) pentanoate is CCCCCCCCCCC(C)(CCCCCCCC)COC(=O)CCCC.
What is the InChIKey of (2-methyl-2-octyldodecyl) pentanoate?
The InChIKey is CPXJWXRCGGTWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O2/c1-5-8-11-13-15-16-18-20-23-26(4,22-19-17-14-12-9-6-2)24-28-25(27)21-10-7-3/h5-24H2,1-4H3.
What are the key properties of (2-methyl-2-octyldodecyl) pentanoate?
(2-methyl-2-octyldodecyl) pentanoate has a molecular weight of 396.70 g/mol, XLogP of 9.01, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-octyldodecyl) pentanoate is sourced from PubChem (CID 138503854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).