(E)-3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoic acid

C10H16O4 — CID 44558219

IUPAC(E)-3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoic acid
SMILESCOC1CC(/C=C/C(=O)O)CCC1O
InChIInChI=1S/C10H16O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h3,5,7-9,11H,2,4,6H2,1H3,(H,12,13)/b5-3+
InChIKeyZGDSJOUHILGTTJ-HWKANZROSA-N
MW200.23 g/mol
LogP0.80
Rot. Bonds3

About (E)-3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoic acid

(E)-3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoic acid (PubChem CID 44558219) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (E)-3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoic acid
PubChem CID44558219
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(E)-3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoic acid
SMILESCOC1CC(/C=C/C(=O)O)CCC1O
InChIInChI=1S/C10H16O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h3,5,7-9,11H,2,4,6H2,1H3,(H,12,13)/b5-3+
InChIKeyZGDSJOUHILGTTJ-HWKANZROSA-N
XLogP0.80
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoic acid (CID 44558219) is (E)-3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoic acid is COC1CC(/C=C/C(=O)O)CCC1O.
What is the InChIKey of (E)-3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoic acid?
The InChIKey is ZGDSJOUHILGTTJ-HWKANZROSA-N. The full InChI is InChI=1S/C10H16O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h3,5,7-9,11H,2,4,6H2,1H3,(H,12,13)/b5-3+.
What are the key properties of (E)-3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoic acid?
(E)-3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoic acid has a molecular weight of 200.23 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoic acid is sourced from PubChem (CID 44558219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).