(4-ethyl-2-methylhexan-3-yl) butanoate

C13H26O2 — CID 88974306

IUPAC(4-ethyl-2-methylhexan-3-yl) butanoate
SMILESCCCC(=O)OC(C(C)C)C(CC)CC
InChIInChI=1S/C13H26O2/c1-6-9-12(14)15-13(10(4)5)11(7-2)8-3/h10-11,13H,6-9H2,1-5H3
InChIKeyOBEICHWVNWOEBM-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.79
Rot. Bonds7

About (4-ethyl-2-methylhexan-3-yl) butanoate

(4-ethyl-2-methylhexan-3-yl) butanoate (PubChem CID 88974306) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is (4-ethyl-2-methylhexan-3-yl) butanoate.

Molecular Properties

Compound Name(4-ethyl-2-methylhexan-3-yl) butanoate
PubChem CID88974306
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name(4-ethyl-2-methylhexan-3-yl) butanoate
SMILESCCCC(=O)OC(C(C)C)C(CC)CC
InChIInChI=1S/C13H26O2/c1-6-9-12(14)15-13(10(4)5)11(7-2)8-3/h10-11,13H,6-9H2,1-5H3
InChIKeyOBEICHWVNWOEBM-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
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

2,4-dimethylpentan-3-yl decanoate
CID 58052157
1-bromoethyl butanoate
CID 21202083
CID 174077427
CID 174077427
1,1,1-trifluoropropan-2-yl butanoate
CID 135290882
4-O-(2,4-dimethylpentan-3-yl) 1-O-ethyl butanedioate
CID 91713409
1-aminopropyl butanoate
CID 174612990
(4-ethyl-2-methylheptan-3-yl) N,N-dimethylcarbamate
CID 137457799
2,5-dimethylhexan-3-yl butanoate
CID 166735096
(3-methyl-1-oxobutan-2-yl) butanoate
CID 174975126
2,4-dimethylpentan-3-yl propanoate;methane
CID 167541618
[(2R)-1-oxopropan-2-yl] butanoate
CID 124506646
[(2R,3R,4R,5R)-2,3,4,5,6-penta(butanoyloxy)hexyl] butanoate
CID 87451251

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-2-methylhexan-3-yl) butanoate?
The IUPAC name of (4-ethyl-2-methylhexan-3-yl) butanoate (CID 88974306) is (4-ethyl-2-methylhexan-3-yl) butanoate.
What is the SMILES notation for (4-ethyl-2-methylhexan-3-yl) butanoate?
The canonical SMILES for (4-ethyl-2-methylhexan-3-yl) butanoate is CCCC(=O)OC(C(C)C)C(CC)CC.
What is the InChIKey of (4-ethyl-2-methylhexan-3-yl) butanoate?
The InChIKey is OBEICHWVNWOEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-6-9-12(14)15-13(10(4)5)11(7-2)8-3/h10-11,13H,6-9H2,1-5H3.
What are the key properties of (4-ethyl-2-methylhexan-3-yl) butanoate?
(4-ethyl-2-methylhexan-3-yl) butanoate has a molecular weight of 214.35 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-2-methylhexan-3-yl) butanoate is sourced from PubChem (CID 88974306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).