2-propylpentyl 2-methylbutanoate

C13H26O2 — CID 155014190

IUPAC2-propylpentyl 2-methylbutanoate
SMILESCCCC(CCC)COC(=O)C(C)CC
InChIInChI=1S/C13H26O2/c1-5-8-12(9-6-2)10-15-13(14)11(4)7-3/h11-12H,5-10H2,1-4H3
InChIKeyAJSXEYZFRXYYHQ-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.79
Rot. Bonds8

About 2-propylpentyl 2-methylbutanoate

2-propylpentyl 2-methylbutanoate (PubChem CID 155014190) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 2-propylpentyl 2-methylbutanoate.

Molecular Properties

Compound Name2-propylpentyl 2-methylbutanoate
PubChem CID155014190
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name2-propylpentyl 2-methylbutanoate
SMILESCCCC(CCC)COC(=O)C(C)CC
InChIInChI=1S/C13H26O2/c1-5-8-12(9-6-2)10-15-13(14)11(4)7-3/h11-12H,5-10H2,1-4H3
InChIKeyAJSXEYZFRXYYHQ-UHFFFAOYSA-N
XLogP3.79
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 ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

bis(5-methyl-2-propylhexyl) 2,5-dimethylhexanedioate
CID 138680198
2-ethylhexyl 2-methylbutanoate
CID 3023949
2-propylhexyl 2-methylpropanoate
CID 129131557
2-methylpropyl 2-propylpentyl carbonate
CID 138486320
ethane;ethyl 2-methylbutanoate
CID 144747106
2-methyloctyl 2-methylbutanoate
CID 135224852
ethyl 2-hydroxypropanoate;ethyl 2-methylbutanoate
CID 175450958
[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylbutanoate
CID 58805573
propyl (2R)-2-methylbutanoate
CID 86306230
2-(2-methylbutanoyloxy)propyl 2-methylbutanoate
CID 57009973
2-methylbutanoyloxymethyl 2-methylbutanoate
CID 20789926
2-ethylhexyl 4-ethyl-2-methyloctanoate
CID 150137070

Frequently Asked Questions

What is the IUPAC name of 2-propylpentyl 2-methylbutanoate?
The IUPAC name of 2-propylpentyl 2-methylbutanoate (CID 155014190) is 2-propylpentyl 2-methylbutanoate.
What is the SMILES notation for 2-propylpentyl 2-methylbutanoate?
The canonical SMILES for 2-propylpentyl 2-methylbutanoate is CCCC(CCC)COC(=O)C(C)CC.
What is the InChIKey of 2-propylpentyl 2-methylbutanoate?
The InChIKey is AJSXEYZFRXYYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-5-8-12(9-6-2)10-15-13(14)11(4)7-3/h11-12H,5-10H2,1-4H3.
What are the key properties of 2-propylpentyl 2-methylbutanoate?
2-propylpentyl 2-methylbutanoate has a molecular weight of 214.35 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylpentyl 2-methylbutanoate is sourced from PubChem (CID 155014190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).