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

C14H20O4 — CID 87076416

IUPAC4-(cyclohexylmethyl)-7,8-dioxatricyclo[3.2.1.01,6]octane-4-carboxylic acid
SMILESO=C(O)C1(CC2CCCCC2)CCC23OC2C1O3
InChIInChI=1S/C14H20O4/c15-12(16)13(8-9-4-2-1-3-5-9)6-7-14-11(18-14)10(13)17-14/h9-11H,1-8H2,(H,15,16)
InChIKeyGFJZEHILMNEBQA-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.32
Rot. Bonds3

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

4-(cyclohexylmethyl)-7,8-dioxatricyclo[3.2.1.01,6]octane-4-carboxylic acid (PubChem CID 87076416) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-7,8-dioxatricyclo[3.2.1.01,6]octane-4-carboxylic acid.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-7,8-dioxatricyclo[3.2.1.01,6]octane-4-carboxylic acid
PubChem CID87076416
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name4-(cyclohexylmethyl)-7,8-dioxatricyclo[3.2.1.01,6]octane-4-carboxylic acid
SMILESO=C(O)C1(CC2CCCCC2)CCC23OC2C1O3
InChIInChI=1S/C14H20O4/c15-12(16)13(8-9-4-2-1-3-5-9)6-7-14-11(18-14)10(13)17-14/h9-11H,1-8H2,(H,15,16)
InChIKeyGFJZEHILMNEBQA-UHFFFAOYSA-N
XLogP2.32
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Hydroxy-6-methyl-11,12-dioxatricyclo[7.2.1.0(1,6)]dodecane-8-carboxylic acid, methyl ester
CID 567547
2-(7-Oxabicyclo[4.1.0]heptan-3-ylmethyl)-6-oxabicyclo[3.1.1]heptane-2-carboxylic acid
CID 21692813
2-(7-Oxabicyclo[4.1.0]heptan-2-ylmethyl)-6-oxabicyclo[3.1.1]heptane-2-carboxylic acid
CID 23459341
3-(6-Oxabicyclo[3.1.1]heptan-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 87076415
4-(Cyclohexylmethyl)-2,8-dioxatricyclo[5.1.0.01,3]octane-4-carboxylic acid
CID 87076442
4-Cyclohexyl-2,8-dioxatricyclo[5.1.0.01,3]octane-4-carboxylic acid
CID 87683246
5-Methyl-4-[(2-methylcyclohexyl)methyl]-7,8-dioxatricyclo[3.2.1.01,6]octane-4-carboxylic acid
CID 88193352
3-(Cyclohexylmethyl)-7,8-dioxatricyclo[3.2.1.01,6]octane-3-carboxylic acid
CID 88225482
4-(7-Oxabicyclo[4.1.0]heptan-3-ylmethyl)-2,8-dioxatricyclo[5.1.0.01,3]octane-4-carboxylic acid
CID 88803252
6-(Cyclohexylmethyl)-2,7-dioxatricyclo[4.1.1.01,3]octane-5-carboxylic acid
CID 153887034
1-[3-(7-Oxabicyclo[4.1.0]heptan-3-ylmethyl)-2,5-dioxabicyclo[2.1.0]pentan-3-yl]cyclohexane-1-carboxylic acid
CID 170318138
4-(Cyclohexylmethyl)-3,3-dimethyl-7,8-dioxatricyclo[3.2.1.01,6]octane-4-carboxylic acid
CID 174303744

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-7,8-dioxatricyclo[3.2.1.01,6]octane-4-carboxylic acid?
The IUPAC name of 4-(cyclohexylmethyl)-7,8-dioxatricyclo[3.2.1.01,6]octane-4-carboxylic acid (CID 87076416) is 4-(cyclohexylmethyl)-7,8-dioxatricyclo[3.2.1.01,6]octane-4-carboxylic acid.
What is the SMILES notation for 4-(cyclohexylmethyl)-7,8-dioxatricyclo[3.2.1.01,6]octane-4-carboxylic acid?
The canonical SMILES for 4-(cyclohexylmethyl)-7,8-dioxatricyclo[3.2.1.01,6]octane-4-carboxylic acid is O=C(O)C1(CC2CCCCC2)CCC23OC2C1O3.
What is the InChIKey of 4-(cyclohexylmethyl)-7,8-dioxatricyclo[3.2.1.01,6]octane-4-carboxylic acid?
The InChIKey is GFJZEHILMNEBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c15-12(16)13(8-9-4-2-1-3-5-9)6-7-14-11(18-14)10(13)17-14/h9-11H,1-8H2,(H,15,16).
What are the key properties of 4-(cyclohexylmethyl)-7,8-dioxatricyclo[3.2.1.01,6]octane-4-carboxylic acid?
4-(cyclohexylmethyl)-7,8-dioxatricyclo[3.2.1.01,6]octane-4-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-7,8-dioxatricyclo[3.2.1.01,6]octane-4-carboxylic acid is sourced from PubChem (CID 87076416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).