4-methylheptan-4-yl pentanoate

C13H26O2 — CID 170214074

IUPAC4-methylheptan-4-yl pentanoate
SMILESCCCCC(=O)OC(C)(CCC)CCC
InChIInChI=1S/C13H26O2/c1-5-8-9-12(14)15-13(4,10-6-2)11-7-3/h5-11H2,1-4H3
InChIKeyHUYKSTDSNKAILM-UHFFFAOYSA-N
MW214.35 g/mol
LogP4.08
Rot. Bonds8

About 4-methylheptan-4-yl pentanoate

4-methylheptan-4-yl pentanoate (PubChem CID 170214074) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 4-methylheptan-4-yl pentanoate.

Molecular Properties

Compound Name4-methylheptan-4-yl pentanoate
PubChem CID170214074
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name4-methylheptan-4-yl pentanoate
SMILESCCCCC(=O)OC(C)(CCC)CCC
InChIInChI=1S/C13H26O2/c1-5-8-9-12(14)15-13(4,10-6-2)11-7-3/h5-11H2,1-4H3
InChIKeyHUYKSTDSNKAILM-UHFFFAOYSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-methylheptan-4-yl 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

9-methylnonadecan-9-yl octadecanoate
CID 87086259
(1,5-dihydroxy-3-methylpentan-3-yl) tetradecanoate
CID 102118661
bis(3-methylhexan-3-yl) butanedioate
CID 22726145
(6-hydroxy-3-methylhexan-3-yl) pentanoate
CID 88900060
6-methyldodecan-6-yl 4-aminobutanoate
CID 174355900
tert-butyl pentanoate;hydrazine
CID 174371267
CID 155716432
CID 155716432
bis(3-methylpentan-3-yl) hexanedioate
CID 141267007
tert-butyl dodecanoate;hydrate
CID 159574999
(5-hydroxy-3-methyl-3-nonadecanoyloxypentyl) nonadecanoate
CID 102118680
4-methylheptan-4-yl acetate
CID 58165665
tert-butyl octacosanoate
CID 174872722

Frequently Asked Questions

What is the IUPAC name of 4-methylheptan-4-yl pentanoate?
The IUPAC name of 4-methylheptan-4-yl pentanoate (CID 170214074) is 4-methylheptan-4-yl pentanoate.
What is the SMILES notation for 4-methylheptan-4-yl pentanoate?
The canonical SMILES for 4-methylheptan-4-yl pentanoate is CCCCC(=O)OC(C)(CCC)CCC.
What is the InChIKey of 4-methylheptan-4-yl pentanoate?
The InChIKey is HUYKSTDSNKAILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-5-8-9-12(14)15-13(4,10-6-2)11-7-3/h5-11H2,1-4H3.
What are the key properties of 4-methylheptan-4-yl pentanoate?
4-methylheptan-4-yl pentanoate has a molecular weight of 214.35 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylheptan-4-yl pentanoate is sourced from PubChem (CID 170214074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).