2,5-dimethylhex-5-enoic acid

C8H14O2 — CID 23180147

IUPAC2,5-dimethylhex-5-enoic acid
SMILESC=C(C)CCC(C)C(=O)O
InChIInChI=1S/C8H14O2/c1-6(2)4-5-7(3)8(9)10/h7H,1,4-5H2,2-3H3,(H,9,10)
InChIKeyGCVHNHQXAQISRR-UHFFFAOYSA-N
MW142.20 g/mol
LogP2.06
Rot. Bonds4

About 2,5-dimethylhex-5-enoic acid

2,5-dimethylhex-5-enoic acid (PubChem CID 23180147) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 2,5-dimethylhex-5-enoic acid.

Molecular Properties

Compound Name2,5-dimethylhex-5-enoic acid
PubChem CID23180147
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name2,5-dimethylhex-5-enoic acid
SMILESC=C(C)CCC(C)C(=O)O
InChIInChI=1S/C8H14O2/c1-6(2)4-5-7(3)8(9)10/h7H,1,4-5H2,2-3H3,(H,9,10)
InChIKeyGCVHNHQXAQISRR-UHFFFAOYSA-N
XLogP2.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 52.06
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 2,5-dimethylhex-5-enoic acid?
The IUPAC name of 2,5-dimethylhex-5-enoic acid (CID 23180147) is 2,5-dimethylhex-5-enoic acid.
What is the SMILES notation for 2,5-dimethylhex-5-enoic acid?
The canonical SMILES for 2,5-dimethylhex-5-enoic acid is C=C(C)CCC(C)C(=O)O.
What is the InChIKey of 2,5-dimethylhex-5-enoic acid?
The InChIKey is GCVHNHQXAQISRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-6(2)4-5-7(3)8(9)10/h7H,1,4-5H2,2-3H3,(H,9,10).
What are the key properties of 2,5-dimethylhex-5-enoic acid?
2,5-dimethylhex-5-enoic acid has a molecular weight of 142.20 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylhex-5-enoic acid is sourced from PubChem (CID 23180147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).