4-(cyclohexylmethyl)-3,3-dimethyl-7,8-dioxatricyclo[3.2.1.01,6]octane-4-carboxylic acid

C16H24O4 — CID 174303744

IUPAC4-(cyclohexylmethyl)-3,3-dimethyl-7,8-dioxatricyclo[3.2.1.01,6]octane-4-carboxylic acid
SMILESCC1(C)CC23OC2C(O3)C1(CC1CCCCC1)C(=O)O
InChIInChI=1S/C16H24O4/c1-14(2)9-16-12(20-16)11(19-16)15(14,13(17)18)8-10-6-4-3-5-7-10/h10-12H,3-9H2,1-2H3,(H,17,18)
InChIKeyLOFSRXKTNAHSJM-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.95
Rot. Bonds3

About 4-(cyclohexylmethyl)-3,3-dimethyl-7,8-dioxatricyclo[3.2.1.01,6]octane-4-carboxylic acid

4-(cyclohexylmethyl)-3,3-dimethyl-7,8-dioxatricyclo[3.2.1.01,6]octane-4-carboxylic acid (PubChem CID 174303744) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-3,3-dimethyl-7,8-dioxatricyclo[3.2.1.01,6]octane-4-carboxylic acid.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-3,3-dimethyl-7,8-dioxatricyclo[3.2.1.01,6]octane-4-carboxylic acid
PubChem CID174303744
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name4-(cyclohexylmethyl)-3,3-dimethyl-7,8-dioxatricyclo[3.2.1.01,6]octane-4-carboxylic acid
SMILESCC1(C)CC23OC2C(O3)C1(CC1CCCCC1)C(=O)O
InChIInChI=1S/C16H24O4/c1-14(2)9-16-12(20-16)11(19-16)15(14,13(17)18)8-10-6-4-3-5-7-10/h10-12H,3-9H2,1-2H3,(H,17,18)
InChIKeyLOFSRXKTNAHSJM-UHFFFAOYSA-N
XLogP2.95
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-(cyclohexylmethyl)-3,3-dimethyl-7,8-dioxatricyclo[3.2.1.01,6]octane-4-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 4-(cyclohexylmethyl)-3,3-dimethyl-7,8-dioxatricyclo[3.2.1.01,6]octane-4-carboxylic acid?
The IUPAC name of 4-(cyclohexylmethyl)-3,3-dimethyl-7,8-dioxatricyclo[3.2.1.01,6]octane-4-carboxylic acid (CID 174303744) is 4-(cyclohexylmethyl)-3,3-dimethyl-7,8-dioxatricyclo[3.2.1.01,6]octane-4-carboxylic acid.
What is the SMILES notation for 4-(cyclohexylmethyl)-3,3-dimethyl-7,8-dioxatricyclo[3.2.1.01,6]octane-4-carboxylic acid?
The canonical SMILES for 4-(cyclohexylmethyl)-3,3-dimethyl-7,8-dioxatricyclo[3.2.1.01,6]octane-4-carboxylic acid is CC1(C)CC23OC2C(O3)C1(CC1CCCCC1)C(=O)O.
What is the InChIKey of 4-(cyclohexylmethyl)-3,3-dimethyl-7,8-dioxatricyclo[3.2.1.01,6]octane-4-carboxylic acid?
The InChIKey is LOFSRXKTNAHSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-14(2)9-16-12(20-16)11(19-16)15(14,13(17)18)8-10-6-4-3-5-7-10/h10-12H,3-9H2,1-2H3,(H,17,18).
What are the key properties of 4-(cyclohexylmethyl)-3,3-dimethyl-7,8-dioxatricyclo[3.2.1.01,6]octane-4-carboxylic acid?
4-(cyclohexylmethyl)-3,3-dimethyl-7,8-dioxatricyclo[3.2.1.01,6]octane-4-carboxylic acid has a molecular weight of 280.36 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-3,3-dimethyl-7,8-dioxatricyclo[3.2.1.01,6]octane-4-carboxylic acid is sourced from PubChem (CID 174303744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).