2-(2-methylpentoxy)hexanoic acid

C12H24O3 — CID 103282733

IUPAC2-(2-methylpentoxy)hexanoic acid
SMILESCCCCC(OCC(C)CCC)C(=O)O
InChIInChI=1S/C12H24O3/c1-4-6-8-11(12(13)14)15-9-10(3)7-5-2/h10-11H,4-9H2,1-3H3,(H,13,14)
InChIKeyBLKUSFQNZDCWRO-UHFFFAOYSA-N
MW216.32 g/mol
LogP3.08
Rot. Bonds9

About 2-(2-methylpentoxy)hexanoic acid

2-(2-methylpentoxy)hexanoic acid (PubChem CID 103282733) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is 2-(2-methylpentoxy)hexanoic acid.

Molecular Properties

Compound Name2-(2-methylpentoxy)hexanoic acid
PubChem CID103282733
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name2-(2-methylpentoxy)hexanoic acid
SMILESCCCCC(OCC(C)CCC)C(=O)O
InChIInChI=1S/C12H24O3/c1-4-6-8-11(12(13)14)15-9-10(3)7-5-2/h10-11H,4-9H2,1-3H3,(H,13,14)
InChIKeyBLKUSFQNZDCWRO-UHFFFAOYSA-N
XLogP3.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl 2-hydroxy-3-methylvalerate
CID 13026600
Hexanoic acid, 2-ethyl-, 2-hydroxypropyl ester
CID 23497921
Hexanoic acid, 2-hydroxy-, ethyl ester
CID 103589
Ethyl 2-hydroxy-4-methylpentanoate
CID 112030
2-Hydroxyisocaproic acid, acetate
CID 13919217
3-Methyl-2-(2-methylpropoxy)butanoic acid
CID 13500360
1-Ethoxycyclopentane-1-carboxylic acid
CID 18953073
2-Cyclopentyl-2-methoxyacetic acid
CID 19380989
2-Methoxy-4-methylpentanoic acid
CID 21366333
2-Cyclohexyl-2-methoxyacetic acid
CID 21505102
Methyl 2-hydroxy-5,5-dimethylhexanoate
CID 65944782
2-Cyclohexyl-2-ethoxyaceticacid
CID 70291856

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpentoxy)hexanoic acid?
The IUPAC name of 2-(2-methylpentoxy)hexanoic acid (CID 103282733) is 2-(2-methylpentoxy)hexanoic acid.
What is the SMILES notation for 2-(2-methylpentoxy)hexanoic acid?
The canonical SMILES for 2-(2-methylpentoxy)hexanoic acid is CCCCC(OCC(C)CCC)C(=O)O.
What is the InChIKey of 2-(2-methylpentoxy)hexanoic acid?
The InChIKey is BLKUSFQNZDCWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-4-6-8-11(12(13)14)15-9-10(3)7-5-2/h10-11H,4-9H2,1-3H3,(H,13,14).
What are the key properties of 2-(2-methylpentoxy)hexanoic acid?
2-(2-methylpentoxy)hexanoic acid has a molecular weight of 216.32 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpentoxy)hexanoic acid is sourced from PubChem (CID 103282733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).