(4S)-4-methylhex-5-enoic acid

C7H12O2 — CID 10749198

IUPAC(4S)-4-methylhex-5-enoic acid
SMILESC=C[C@@H](C)CCC(=O)O
InChIInChI=1S/C7H12O2/c1-3-6(2)4-5-7(8)9/h3,6H,1,4-5H2,2H3,(H,8,9)/t6-/m1/s1
InChIKeyWIMITJBAWKLVLS-ZCFIWIBFSA-N
MW128.17 g/mol
LogP1.67
Rot. Bonds4

About (4S)-4-methylhex-5-enoic acid

(4S)-4-methylhex-5-enoic acid (PubChem CID 10749198) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is (4S)-4-methylhex-5-enoic acid.

Molecular Properties

Compound Name(4S)-4-methylhex-5-enoic acid
PubChem CID10749198
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name(4S)-4-methylhex-5-enoic acid
SMILESC=C[C@@H](C)CCC(=O)O
InChIInChI=1S/C7H12O2/c1-3-6(2)4-5-7(8)9/h3,6H,1,4-5H2,2H3,(H,8,9)/t6-/m1/s1
InChIKeyWIMITJBAWKLVLS-ZCFIWIBFSA-N
XLogP1.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-methylhex-5-enoic acid?
The IUPAC name of (4S)-4-methylhex-5-enoic acid (CID 10749198) is (4S)-4-methylhex-5-enoic acid.
What is the SMILES notation for (4S)-4-methylhex-5-enoic acid?
The canonical SMILES for (4S)-4-methylhex-5-enoic acid is C=C[C@@H](C)CCC(=O)O.
What is the InChIKey of (4S)-4-methylhex-5-enoic acid?
The InChIKey is WIMITJBAWKLVLS-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-6(2)4-5-7(8)9/h3,6H,1,4-5H2,2H3,(H,8,9)/t6-/m1/s1.
What are the key properties of (4S)-4-methylhex-5-enoic acid?
(4S)-4-methylhex-5-enoic acid has a molecular weight of 128.17 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methylhex-5-enoic acid is sourced from PubChem (CID 10749198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).