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

C13H22O3 — CID 104893919

IUPAC4-(4,4-dimethylcyclohexyl)oxy-2-methylbut-2-enoic acid
SMILESCC(=CCOC1CCC(C)(C)CC1)C(=O)O
InChIInChI=1S/C13H22O3/c1-10(12(14)15)6-9-16-11-4-7-13(2,3)8-5-11/h6,11H,4-5,7-9H2,1-3H3,(H,14,15)
InChIKeySXRIJUZJVIGCMN-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.00
Rot. Bonds4

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

4-(4,4-dimethylcyclohexyl)oxy-2-methylbut-2-enoic acid (PubChem CID 104893919) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 4-(4,4-dimethylcyclohexyl)oxy-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(4,4-dimethylcyclohexyl)oxy-2-methylbut-2-enoic acid
PubChem CID104893919
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name4-(4,4-dimethylcyclohexyl)oxy-2-methylbut-2-enoic acid
SMILESCC(=CCOC1CCC(C)(C)CC1)C(=O)O
InChIInChI=1S/C13H22O3/c1-10(12(14)15)6-9-16-11-4-7-13(2,3)8-5-11/h6,11H,4-5,7-9H2,1-3H3,(H,14,15)
InChIKeySXRIJUZJVIGCMN-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-(4,4-dimethylcyclohexyl)oxy-3-methylbut-2-enoic acid
CID 104893922
methyl 2-methyl-4-(4-methylcyclohexyl)oxybut-2-enoate
CID 77074648
4-(cyclopropylmethylamino)-2-methylbut-2-enoic acid
CID 103231137
4-[4-(2-hydroxyethoxy)piperidin-1-yl]-2-methylbut-2-enoic acid
CID 82690958
2-methyl-4-(piperidin-3-ylmethoxy)but-2-enoic acid
CID 83213207
4-[(1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl)oxy]-2-methylbut-2-enoic acid
CID 162937919
2-methyl-4-propan-2-yloxybut-2-enoic acid
CID 77074983
2-[(4,4-dimethylcyclohexyl)oxymethyl]-2-methyloxirane
CID 114340893
(4,4-dimethylcyclohexyl) 2-hydroxyacetate
CID 131154209
2-methyl-4-(piperidin-2-ylmethoxy)but-2-enoic acid
CID 83212409
4-[4-(ethenoxymethyl)cyclohexyl]-2-methylbut-2-enoic acid
CID 67281746
6-cyclopentyloxy-2-methyl-6-oxohex-2-enoic acid
CID 66772643

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethylcyclohexyl)oxy-2-methylbut-2-enoic acid?
The IUPAC name of 4-(4,4-dimethylcyclohexyl)oxy-2-methylbut-2-enoic acid (CID 104893919) is 4-(4,4-dimethylcyclohexyl)oxy-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-(4,4-dimethylcyclohexyl)oxy-2-methylbut-2-enoic acid?
The canonical SMILES for 4-(4,4-dimethylcyclohexyl)oxy-2-methylbut-2-enoic acid is CC(=CCOC1CCC(C)(C)CC1)C(=O)O.
What is the InChIKey of 4-(4,4-dimethylcyclohexyl)oxy-2-methylbut-2-enoic acid?
The InChIKey is SXRIJUZJVIGCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-10(12(14)15)6-9-16-11-4-7-13(2,3)8-5-11/h6,11H,4-5,7-9H2,1-3H3,(H,14,15).
What are the key properties of 4-(4,4-dimethylcyclohexyl)oxy-2-methylbut-2-enoic acid?
4-(4,4-dimethylcyclohexyl)oxy-2-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-2-methylbut-2-enoic acid is sourced from PubChem (CID 104893919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).