2,5-dimethylhex-3-enoic acid

C8H14O2 — CID 86132699

IUPAC2,5-dimethylhex-3-enoic acid
SMILESCC(C)C=CC(C)C(=O)O
InChIInChI=1S/C8H14O2/c1-6(2)4-5-7(3)8(9)10/h4-7H,1-3H3,(H,9,10)
InChIKeyUNWHQJYQXFOWLI-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.92
Rot. Bonds3

About 2,5-dimethylhex-3-enoic acid

2,5-dimethylhex-3-enoic acid (PubChem CID 86132699) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 2,5-dimethylhex-3-enoic acid.

Molecular Properties

Compound Name2,5-dimethylhex-3-enoic acid
PubChem CID86132699
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name2,5-dimethylhex-3-enoic acid
SMILESCC(C)C=CC(C)C(=O)O
InChIInChI=1S/C8H14O2/c1-6(2)4-5-7(3)8(9)10/h4-7H,1-3H3,(H,9,10)
InChIKeyUNWHQJYQXFOWLI-UHFFFAOYSA-N
XLogP1.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-2,5-dimethylhex-3-enedioic acid
CID 22630170
(E)-4-hydroxy-2-methylbut-3-enoic acid
CID 87832024
4-amino-2-methylbut-3-enoic acid
CID 54452883
(3E)-2-methylhexa-3,5-dienoic acid
CID 22754992
(E)-5-methylhex-3-en-2-ol
CID 11251985
(Z,2R)-5-methylhex-3-en-2-ol
CID 89011913
2-methoxyethyl (Z)-2,5-dimethylhex-3-enoate
CID 88559833
(E)-2,6-dimethyloct-3-enoic acid
CID 155168797
2,4-dimethylpent-3-enoic acid;hydrochloride
CID 175476530
2,2,2-trifluoroethyl (Z)-2,5-dimethylhex-3-enoate
CID 88559844
(E,2S,6S)-6-hydroxy-2,6,7,7-tetramethyloct-3-enoic acid
CID 131871839
2-methylpropanoic acid
CID 173073412

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylhex-3-enoic acid?
The IUPAC name of 2,5-dimethylhex-3-enoic acid (CID 86132699) is 2,5-dimethylhex-3-enoic acid.
What is the SMILES notation for 2,5-dimethylhex-3-enoic acid?
The canonical SMILES for 2,5-dimethylhex-3-enoic acid is CC(C)C=CC(C)C(=O)O.
What is the InChIKey of 2,5-dimethylhex-3-enoic acid?
The InChIKey is UNWHQJYQXFOWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-6(2)4-5-7(3)8(9)10/h4-7H,1-3H3,(H,9,10).
What are the key properties of 2,5-dimethylhex-3-enoic acid?
2,5-dimethylhex-3-enoic acid has a molecular weight of 142.20 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylhex-3-enoic acid is sourced from PubChem (CID 86132699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).