4,4,5-trimethylhex-5-enoic acid

C9H16O2 — CID 86130262

IUPAC4,4,5-trimethylhex-5-enoic acid
SMILESC=C(C)C(C)(C)CCC(=O)O
InChIInChI=1S/C9H16O2/c1-7(2)9(3,4)6-5-8(10)11/h1,5-6H2,2-4H3,(H,10,11)
InChIKeyLVQRHILKYLMIIA-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.45
Rot. Bonds4

About 4,4,5-trimethylhex-5-enoic acid

4,4,5-trimethylhex-5-enoic acid (PubChem CID 86130262) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 4,4,5-trimethylhex-5-enoic acid.

Molecular Properties

Compound Name4,4,5-trimethylhex-5-enoic acid
PubChem CID86130262
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name4,4,5-trimethylhex-5-enoic acid
SMILESC=C(C)C(C)(C)CCC(=O)O
InChIInChI=1S/C9H16O2/c1-7(2)9(3,4)6-5-8(10)11/h1,5-6H2,2-4H3,(H,10,11)
InChIKeyLVQRHILKYLMIIA-UHFFFAOYSA-N
XLogP2.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.45
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

2-acetyl-2-hydroxypentanedioic acid
CID 88870171
1-methylpropane-1,1,3-tricarboxylic acid
CID 3451460
4-amino-4-methylpentanoic acid
CID 158438218
(2S)-2-hydroxy-2-methylpentanedioic acid
CID 87384550
4,4-dimethyl-6-oxoheptanoic acid
CID 15559932
4-hydroxypent-4-enoic acid
CID 19591824
4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;dihydrochloride
CID 141256752
butanedioic acid;bis(2-methylprop-2-enoic acid)
CID 87659592
4-(2-carboxyethyl)-4-(methylamino)heptanedioic acid
CID 118343562
4,4-dimethylhexanoic acid
CID 12563914
5,5,5-trifluoro-4,4-dimethylpentanoic acid
CID 129074963
4,5-dihydroxy-4-methylpentanoic acid
CID 55303456

Frequently Asked Questions

What is the IUPAC name of 4,4,5-trimethylhex-5-enoic acid?
The IUPAC name of 4,4,5-trimethylhex-5-enoic acid (CID 86130262) is 4,4,5-trimethylhex-5-enoic acid.
What is the SMILES notation for 4,4,5-trimethylhex-5-enoic acid?
The canonical SMILES for 4,4,5-trimethylhex-5-enoic acid is C=C(C)C(C)(C)CCC(=O)O.
What is the InChIKey of 4,4,5-trimethylhex-5-enoic acid?
The InChIKey is LVQRHILKYLMIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-7(2)9(3,4)6-5-8(10)11/h1,5-6H2,2-4H3,(H,10,11).
What are the key properties of 4,4,5-trimethylhex-5-enoic acid?
4,4,5-trimethylhex-5-enoic acid has a molecular weight of 156.22 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5-trimethylhex-5-enoic acid is sourced from PubChem (CID 86130262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).