(E)-2,3,4-trimethylhex-2-enoic acid

C9H16O2 — CID 22726174

IUPAC(E)-2,3,4-trimethylhex-2-enoic acid
SMILESCCC(C)/C(C)=C(\C)C(=O)O
InChIInChI=1S/C9H16O2/c1-5-6(2)7(3)8(4)9(10)11/h6H,5H2,1-4H3,(H,10,11)/b8-7+
InChIKeyZLBPZZKAPLBINM-BQYQJAHWSA-N
MW156.22 g/mol
LogP2.45
Rot. Bonds3

About (E)-2,3,4-trimethylhex-2-enoic acid

(E)-2,3,4-trimethylhex-2-enoic acid (PubChem CID 22726174) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (E)-2,3,4-trimethylhex-2-enoic acid.

Molecular Properties

Compound Name(E)-2,3,4-trimethylhex-2-enoic acid
PubChem CID22726174
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(E)-2,3,4-trimethylhex-2-enoic acid
SMILESCCC(C)/C(C)=C(\C)C(=O)O
InChIInChI=1S/C9H16O2/c1-5-6(2)7(3)8(4)9(10)11/h6H,5H2,1-4H3,(H,10,11)/b8-7+
InChIKeyZLBPZZKAPLBINM-BQYQJAHWSA-N
XLogP2.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2,3,4-trimethylhex-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2,3,4-trimethylpent-2-enoic acid
CID 173452571
(Z)-2,3,4-trimethylpent-2-enoic acid
CID 59976239
calcium 3-methyl-2-oxopentanoic acid
CID 42613103
CID 88513173
CID 88513173
bis(2-methylbutanoic acid);nickel
CID 170549792
methane;(2S)-2-methylbutanoic acid
CID 159302978
ethane;2-methylbutanoic acid
CID 87621166
iron;2-methylbutanoic acid
CID 175205801
3,4,5-trimethylhept-3-enamide
CID 123981814
(Z)-6-hydroxy-3,5,7-trimethyloct-5-en-4-one
CID 167210415
(3S)-3-methyl-2-methylidenepentanoic acid
CID 55303655
acetic acid;2-methylbutane
CID 172862544

Frequently Asked Questions

What is the IUPAC name of (E)-2,3,4-trimethylhex-2-enoic acid?
The IUPAC name of (E)-2,3,4-trimethylhex-2-enoic acid (CID 22726174) is (E)-2,3,4-trimethylhex-2-enoic acid.
What is the SMILES notation for (E)-2,3,4-trimethylhex-2-enoic acid?
The canonical SMILES for (E)-2,3,4-trimethylhex-2-enoic acid is CCC(C)/C(C)=C(\C)C(=O)O.
What is the InChIKey of (E)-2,3,4-trimethylhex-2-enoic acid?
The InChIKey is ZLBPZZKAPLBINM-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H16O2/c1-5-6(2)7(3)8(4)9(10)11/h6H,5H2,1-4H3,(H,10,11)/b8-7+.
What are the key properties of (E)-2,3,4-trimethylhex-2-enoic acid?
(E)-2,3,4-trimethylhex-2-enoic acid has a molecular weight of 156.22 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3,4-trimethylhex-2-enoic acid is sourced from PubChem (CID 22726174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).