4-(4,4-dimethylcyclohexyl)oxy-3-methylbut-2-enoic acid

C13H22O3 — CID 104893922

IUPAC4-(4,4-dimethylcyclohexyl)oxy-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)COC1CCC(C)(C)CC1
InChIInChI=1S/C13H22O3/c1-10(8-12(14)15)9-16-11-4-6-13(2,3)7-5-11/h8,11H,4-7,9H2,1-3H3,(H,14,15)
InChIKeyZCILZZNZLOKYCZ-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.00
Rot. Bonds4

About 4-(4,4-dimethylcyclohexyl)oxy-3-methylbut-2-enoic acid

4-(4,4-dimethylcyclohexyl)oxy-3-methylbut-2-enoic acid (PubChem CID 104893922) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 4-(4,4-dimethylcyclohexyl)oxy-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(4,4-dimethylcyclohexyl)oxy-3-methylbut-2-enoic acid
PubChem CID104893922
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name4-(4,4-dimethylcyclohexyl)oxy-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)COC1CCC(C)(C)CC1
InChIInChI=1S/C13H22O3/c1-10(8-12(14)15)9-16-11-4-6-13(2,3)7-5-11/h8,11H,4-7,9H2,1-3H3,(H,14,15)
InChIKeyZCILZZNZLOKYCZ-UHFFFAOYSA-N
XLogP3.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-cyclopentyloxy-3-methylbut-2-enoic acid
CID 77005467
4-(4,4-dimethylcyclohexyl)oxy-2-methylbut-2-enoic acid
CID 104893919
2-[(4,4-dimethylcyclohexyl)oxymethyl]prop-2-ene-1-thiol
CID 103073876
4-hexoxy-3-methylbut-2-enoic acid
CID 77005513
N-[(1Z,3E)-3-[(4,4-dimethylcyclohexyl)oxymethyl]penta-1,3-dienyl]methanimine;ethane
CID 144881902
2-[(4,4-dimethylcyclohexyl)oxymethyl]-2-methyloxirane
CID 114340893
2-(4,4-dimethylcyclohexyl)oxy-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 114341690
(4,4-dimethylcyclohexyl) 2-hydroxyacetate
CID 131154209
(E)-4-(2-methoxyethoxy)-3-methylbut-2-enoic acid
CID 63775244
4-(5,5-dimethyl-2-oxoazepan-1-yl)-3-methylbut-2-enoic acid
CID 77064595
2-(4,4-dimethylcyclohexyl)oxy-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 114341619
N-(2-aminophenyl)-2-(4,4-dimethylcyclohexyl)oxyacetamide
CID 114340601

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethylcyclohexyl)oxy-3-methylbut-2-enoic acid?
The IUPAC name of 4-(4,4-dimethylcyclohexyl)oxy-3-methylbut-2-enoic acid (CID 104893922) is 4-(4,4-dimethylcyclohexyl)oxy-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-(4,4-dimethylcyclohexyl)oxy-3-methylbut-2-enoic acid?
The canonical SMILES for 4-(4,4-dimethylcyclohexyl)oxy-3-methylbut-2-enoic acid is CC(=CC(=O)O)COC1CCC(C)(C)CC1.
What is the InChIKey of 4-(4,4-dimethylcyclohexyl)oxy-3-methylbut-2-enoic acid?
The InChIKey is ZCILZZNZLOKYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-10(8-12(14)15)9-16-11-4-6-13(2,3)7-5-11/h8,11H,4-7,9H2,1-3H3,(H,14,15).
What are the key properties of 4-(4,4-dimethylcyclohexyl)oxy-3-methylbut-2-enoic acid?
4-(4,4-dimethylcyclohexyl)oxy-3-methylbut-2-enoic acid has a molecular weight of 226.32 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethylcyclohexyl)oxy-3-methylbut-2-enoic acid is sourced from PubChem (CID 104893922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).