3-(cyclohexylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid

C14H22O3 — CID 18008315

IUPAC3-(cyclohexylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESO=C(O)C1(CC2CCCCC2)CCC2OC2C1
InChIInChI=1S/C14H22O3/c15-13(16)14(7-6-11-12(9-14)17-11)8-10-4-2-1-3-5-10/h10-12H,1-9H2,(H,15,16)
InChIKeyAGTYLLOGWZIDGK-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.98
Rot. Bonds3

About 3-(cyclohexylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid

3-(cyclohexylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid (PubChem CID 18008315) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-(cyclohexylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name3-(cyclohexylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
PubChem CID18008315
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name3-(cyclohexylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESO=C(O)C1(CC2CCCCC2)CCC2OC2C1
InChIInChI=1S/C14H22O3/c15-13(16)14(7-6-11-12(9-14)17-11)8-10-4-2-1-3-5-10/h10-12H,1-9H2,(H,15,16)
InChIKeyAGTYLLOGWZIDGK-UHFFFAOYSA-N
XLogP2.98
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-Oxabicyclo[4.1.0]heptane-3-carboxylic acid, 2-ethylhexyl ester
CID 112475
7-Oxabicyclo(4.1.0)heptane-3-carboxylic acid
CID 12625626
4-Methyl-7-oxabicyclo(4.1.0)heptane-3-carboxylic acid
CID 18188382
(1R,3R,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 12625627
3-(7-Oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 21863435
7-Oxabicyclo[4.1.0]heptane-3,4-dicarboxylic acid
CID 22006009
Cyclohexylmethyl-3,4-epoxycyclohexanecarboxylate
CID 22392481
Hexyl methyl-3,4-epoxycyclohexyl carboxylate
CID 53634349
Butyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 53889071
2-(7-Oxabicyclo[4.1.0]heptan-3-yl)butanoic acid
CID 174056026
(1S,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 10329394
(1S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 10374551

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The IUPAC name of 3-(cyclohexylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid (CID 18008315) is 3-(cyclohexylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid.
What is the SMILES notation for 3-(cyclohexylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The canonical SMILES for 3-(cyclohexylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid is O=C(O)C1(CC2CCCCC2)CCC2OC2C1.
What is the InChIKey of 3-(cyclohexylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The InChIKey is AGTYLLOGWZIDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c15-13(16)14(7-6-11-12(9-14)17-11)8-10-4-2-1-3-5-10/h10-12H,1-9H2,(H,15,16).
What are the key properties of 3-(cyclohexylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
3-(cyclohexylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid has a molecular weight of 238.33 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid is sourced from PubChem (CID 18008315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).