3-acetyl-5-methylhex-4-enoic acid

C9H14O3 — CID 154103904

IUPAC3-acetyl-5-methylhex-4-enoic acid
SMILESCC(=O)C(C=C(C)C)CC(=O)O
InChIInChI=1S/C9H14O3/c1-6(2)4-8(7(3)10)5-9(11)12/h4,8H,5H2,1-3H3,(H,11,12)
InChIKeyBTZMGQBLKKSRKT-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.63
Rot. Bonds4

About 3-acetyl-5-methylhex-4-enoic acid

3-acetyl-5-methylhex-4-enoic acid (PubChem CID 154103904) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 3-acetyl-5-methylhex-4-enoic acid.

Molecular Properties

Compound Name3-acetyl-5-methylhex-4-enoic acid
PubChem CID154103904
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name3-acetyl-5-methylhex-4-enoic acid
SMILESCC(=O)C(C=C(C)C)CC(=O)O
InChIInChI=1S/C9H14O3/c1-6(2)4-8(7(3)10)5-9(11)12/h4,8H,5H2,1-3H3,(H,11,12)
InChIKeyBTZMGQBLKKSRKT-UHFFFAOYSA-N
XLogP1.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2-dichloroethenyl)-4-methylhept-4-enoic acid
CID 173457634
3-acetylpentanedioic acid
CID 19838981
(3S)-3-methyl-4-oxopentanoic acid
CID 12576879
(E)-3,5-dimethylhex-3-en-2-one;methane;3-methylbutanoic acid
CID 161004203
4-hydroxy-2-methylhex-2-enedioic acid
CID 154259109
2-prop-1-enylbutanedioic acid;hydrochloride
CID 173011376
4-acetyl-3-methyl-5-oxohexanoic acid
CID 89387948
2-methanethioylbutanedioic acid
CID 54270659
2-acetyl-4-oxopentanal
CID 87449777
3,4-dimethyl-5-oxohexanoic acid
CID 13348293
3-methylbutanoic acid
CID 20849036
(3R)-3-hydroxy-7-methyloct-6-enoic acid
CID 14333599

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-methylhex-4-enoic acid?
The IUPAC name of 3-acetyl-5-methylhex-4-enoic acid (CID 154103904) is 3-acetyl-5-methylhex-4-enoic acid.
What is the SMILES notation for 3-acetyl-5-methylhex-4-enoic acid?
The canonical SMILES for 3-acetyl-5-methylhex-4-enoic acid is CC(=O)C(C=C(C)C)CC(=O)O.
What is the InChIKey of 3-acetyl-5-methylhex-4-enoic acid?
The InChIKey is BTZMGQBLKKSRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-6(2)4-8(7(3)10)5-9(11)12/h4,8H,5H2,1-3H3,(H,11,12).
What are the key properties of 3-acetyl-5-methylhex-4-enoic acid?
3-acetyl-5-methylhex-4-enoic acid has a molecular weight of 170.21 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-methylhex-4-enoic acid is sourced from PubChem (CID 154103904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).