1-[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl]cyclohex-3-ene-1-carboxylic acid

C18H26O5 — CID 151410073

IUPAC1-[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl]cyclohex-3-ene-1-carboxylic acid
SMILESC=C(C)C(=O)OCC1CCC(C2(C(=O)O)CC=CCC2)C(O)C1
InChIInChI=1S/C18H26O5/c1-12(2)16(20)23-11-13-6-7-14(15(19)10-13)18(17(21)22)8-4-3-5-9-18/h3-4,13-15,19H,1,5-11H2,2H3,(H,21,22)
InChIKeyOYHZRCKGZQDJRN-UHFFFAOYSA-N
MW322.40 g/mol
LogP2.69
Rot. Bonds5

About 1-[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl]cyclohex-3-ene-1-carboxylic acid

1-[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 151410073) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is 1-[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID151410073
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name1-[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl]cyclohex-3-ene-1-carboxylic acid
SMILESC=C(C)C(=O)OCC1CCC(C2(C(=O)O)CC=CCC2)C(O)C1
InChIInChI=1S/C18H26O5/c1-12(2)16(20)23-11-13-6-7-14(15(19)10-13)18(17(21)22)8-4-3-5-9-18/h3-4,13-15,19H,1,5-11H2,2H3,(H,21,22)
InChIKeyOYHZRCKGZQDJRN-UHFFFAOYSA-N
XLogP2.69
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl]cyclohex-3-ene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 1-[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl]cyclohex-3-ene-1-carboxylic acid (CID 151410073) is 1-[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 1-[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 1-[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl]cyclohex-3-ene-1-carboxylic acid is C=C(C)C(=O)OCC1CCC(C2(C(=O)O)CC=CCC2)C(O)C1.
What is the InChIKey of 1-[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is OYHZRCKGZQDJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-12(2)16(20)23-11-13-6-7-14(15(19)10-13)18(17(21)22)8-4-3-5-9-18/h3-4,13-15,19H,1,5-11H2,2H3,(H,21,22).
What are the key properties of 1-[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl]cyclohex-3-ene-1-carboxylic acid?
1-[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 322.40 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 151410073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).