2-(4-hydroxycyclohexyl)but-3-enoic acid

C10H16O3 — CID 154996229

IUPAC2-(4-hydroxycyclohexyl)but-3-enoic acid
SMILESC=CC(C(=O)O)C1CCC(O)CC1
InChIInChI=1S/C10H16O3/c1-2-9(10(12)13)7-3-5-8(11)6-4-7/h2,7-9,11H,1,3-6H2,(H,12,13)
InChIKeyJZAGDGGSWSFMMG-UHFFFAOYSA-N
MW184.24 g/mol
LogP1.42
Rot. Bonds3

About 2-(4-hydroxycyclohexyl)but-3-enoic acid

2-(4-hydroxycyclohexyl)but-3-enoic acid (PubChem CID 154996229) has the molecular formula C10H16O3 and a molecular weight of 184.24 g/mol. Its IUPAC name is 2-(4-hydroxycyclohexyl)but-3-enoic acid.

Molecular Properties

Compound Name2-(4-hydroxycyclohexyl)but-3-enoic acid
PubChem CID154996229
Molecular FormulaC10H16O3
Molecular Weight184.24 g/mol
Exact Mass184.11
IUPAC Name2-(4-hydroxycyclohexyl)but-3-enoic acid
SMILESC=CC(C(=O)O)C1CCC(O)CC1
InChIInChI=1S/C10H16O3/c1-2-9(10(12)13)7-3-5-8(11)6-4-7/h2,7-9,11H,1,3-6H2,(H,12,13)
InChIKeyJZAGDGGSWSFMMG-UHFFFAOYSA-N
XLogP1.42
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxycyclohexyl)but-3-enoic acid?
The IUPAC name of 2-(4-hydroxycyclohexyl)but-3-enoic acid (CID 154996229) is 2-(4-hydroxycyclohexyl)but-3-enoic acid.
What is the SMILES notation for 2-(4-hydroxycyclohexyl)but-3-enoic acid?
The canonical SMILES for 2-(4-hydroxycyclohexyl)but-3-enoic acid is C=CC(C(=O)O)C1CCC(O)CC1.
What is the InChIKey of 2-(4-hydroxycyclohexyl)but-3-enoic acid?
The InChIKey is JZAGDGGSWSFMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-2-9(10(12)13)7-3-5-8(11)6-4-7/h2,7-9,11H,1,3-6H2,(H,12,13).
What are the key properties of 2-(4-hydroxycyclohexyl)but-3-enoic acid?
2-(4-hydroxycyclohexyl)but-3-enoic acid has a molecular weight of 184.24 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxycyclohexyl)but-3-enoic acid is sourced from PubChem (CID 154996229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).