2-methylhexanoic acid;pentan-3-yl acetate

C14H28O4 — CID 175797258

IUPAC2-methylhexanoic acid;pentan-3-yl acetate
SMILESCCC(CC)OC(C)=O.CCCCC(C)C(=O)O
InChIInChI=1S/2C7H14O2/c1-4-7(5-2)9-6(3)8;1-3-4-5-6(2)7(8)9/h7H,4-5H2,1-3H3;6H,3-5H2,1-2H3,(H,8,9)
InChIKeyRGYINEHSZMPHTH-UHFFFAOYSA-N
MW260.37 g/mol
LogP3.64
Rot. Bonds7

About 2-methylhexanoic acid;pentan-3-yl acetate

2-methylhexanoic acid;pentan-3-yl acetate (PubChem CID 175797258) has the molecular formula C14H28O4 and a molecular weight of 260.37 g/mol. Its IUPAC name is 2-methylhexanoic acid;pentan-3-yl acetate.

Molecular Properties

Compound Name2-methylhexanoic acid;pentan-3-yl acetate
PubChem CID175797258
Molecular FormulaC14H28O4
Molecular Weight260.37 g/mol
Exact Mass260.20
IUPAC Name2-methylhexanoic acid;pentan-3-yl acetate
SMILESCCC(CC)OC(C)=O.CCCCC(C)C(=O)O
InChIInChI=1S/2C7H14O2/c1-4-7(5-2)9-6(3)8;1-3-4-5-6(2)7(8)9/h7H,4-5H2,1-3H3;6H,3-5H2,1-2H3,(H,8,9)
InChIKeyRGYINEHSZMPHTH-UHFFFAOYSA-N
XLogP3.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

calcium;hydride;2-methylhexanoic acid
CID 173227921
[(3S)-nonan-3-yl] acetate
CID 76967958
1-iodohexan-2-yl acetate
CID 11184782
methanol;2-methylheptanoic acid
CID 174821979
heptane;2-methylheptadecanoic acid
CID 175511035
2-methyloctanoic acid chloride
CID 86745562
6-amino-2-methylhexanoic acid;2-methylhexanoic acid
CID 157205316
2-methylhexanoic acid;2-methylhexan-1-ol
CID 91342233
hexan-2-yl acetate;methane
CID 159910641
2,2-dimethylpropane;methanol;(2S)-2-methylheptanoic acid;propan-2-one
CID 178171776
2-methyl-6-oxodecanoic acid
CID 22217196
3-methylheptan-2-yl acetate
CID 91461140

Frequently Asked Questions

What is the IUPAC name of 2-methylhexanoic acid;pentan-3-yl acetate?
The IUPAC name of 2-methylhexanoic acid;pentan-3-yl acetate (CID 175797258) is 2-methylhexanoic acid;pentan-3-yl acetate.
What is the SMILES notation for 2-methylhexanoic acid;pentan-3-yl acetate?
The canonical SMILES for 2-methylhexanoic acid;pentan-3-yl acetate is CCC(CC)OC(C)=O.CCCCC(C)C(=O)O.
What is the InChIKey of 2-methylhexanoic acid;pentan-3-yl acetate?
The InChIKey is RGYINEHSZMPHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H14O2/c1-4-7(5-2)9-6(3)8;1-3-4-5-6(2)7(8)9/h7H,4-5H2,1-3H3;6H,3-5H2,1-2H3,(H,8,9).
What are the key properties of 2-methylhexanoic acid;pentan-3-yl acetate?
2-methylhexanoic acid;pentan-3-yl acetate has a molecular weight of 260.37 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhexanoic acid;pentan-3-yl acetate is sourced from PubChem (CID 175797258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).