(E)-2-(1-methylcyclohexyl)but-2-enoic acid

C11H18O2 — CID 154963358

IUPAC(E)-2-(1-methylcyclohexyl)but-2-enoic acid
SMILESC/C=C(/C(=O)O)C1(C)CCCCC1
InChIInChI=1S/C11H18O2/c1-3-9(10(12)13)11(2)7-5-4-6-8-11/h3H,4-8H2,1-2H3,(H,12,13)/b9-3-
InChIKeyPNKBAVPAHALRBR-OQFOIZHKSA-N
MW182.26 g/mol
LogP2.99
Rot. Bonds2

About (E)-2-(1-methylcyclohexyl)but-2-enoic acid

(E)-2-(1-methylcyclohexyl)but-2-enoic acid (PubChem CID 154963358) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (E)-2-(1-methylcyclohexyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(1-methylcyclohexyl)but-2-enoic acid
PubChem CID154963358
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(E)-2-(1-methylcyclohexyl)but-2-enoic acid
SMILESC/C=C(/C(=O)O)C1(C)CCCCC1
InChIInChI=1S/C11H18O2/c1-3-9(10(12)13)11(2)7-5-4-6-8-11/h3H,4-8H2,1-2H3,(H,12,13)/b9-3-
InChIKeyPNKBAVPAHALRBR-OQFOIZHKSA-N
XLogP2.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,6,6-trimethylcycloundecane-1-carboxylic acid
CID 70908763
2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid
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1-methylcyclohexane-1-carboxylic acid;(1-methylcyclohexyl)methanol
CID 157371740
(E)-2-methyl-3-(1-methylcyclohexyl)prop-2-enoic acid
CID 21029123
(Z)-1-(1-methylcyclohexyl)pent-2-ene-1,4-dione
CID 67615765
2-methyl-1-(1-methylcycloundecyl)propan-1-one
CID 123902684
gallium tris(1-methylcyclopentane-1-carboxylate)
CID 22604540
2-methyl-1-(1-methylcyclohexyl)but-3-en-1-one
CID 15130498
2-hydroxyethyl 1-methylcyclohexane-1-carboxylate
CID 165353506
(1-methylcyclohexyl)-tris(trimethylsilyl)silylmethanone
CID 6426216
1-methyl-N-oxocyclopentane-1-carboxamide
CID 88939898
1-methylcyclopentane-1-carboperoxoic acid
CID 156838761

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1-methylcyclohexyl)but-2-enoic acid?
The IUPAC name of (E)-2-(1-methylcyclohexyl)but-2-enoic acid (CID 154963358) is (E)-2-(1-methylcyclohexyl)but-2-enoic acid.
What is the SMILES notation for (E)-2-(1-methylcyclohexyl)but-2-enoic acid?
The canonical SMILES for (E)-2-(1-methylcyclohexyl)but-2-enoic acid is C/C=C(/C(=O)O)C1(C)CCCCC1.
What is the InChIKey of (E)-2-(1-methylcyclohexyl)but-2-enoic acid?
The InChIKey is PNKBAVPAHALRBR-OQFOIZHKSA-N. The full InChI is InChI=1S/C11H18O2/c1-3-9(10(12)13)11(2)7-5-4-6-8-11/h3H,4-8H2,1-2H3,(H,12,13)/b9-3-.
What are the key properties of (E)-2-(1-methylcyclohexyl)but-2-enoic acid?
(E)-2-(1-methylcyclohexyl)but-2-enoic acid has a molecular weight of 182.26 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1-methylcyclohexyl)but-2-enoic acid is sourced from PubChem (CID 154963358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).