4-(3,4-dimethylcyclohexyl)oxane-4-carboxylic acid

C14H24O3 — CID 79425064

IUPAC4-(3,4-dimethylcyclohexyl)oxane-4-carboxylic acid
SMILESCC1CCC(C2(C(=O)O)CCOCC2)CC1C
InChIInChI=1S/C14H24O3/c1-10-3-4-12(9-11(10)2)14(13(15)16)5-7-17-8-6-14/h10-12H,3-9H2,1-2H3,(H,15,16)
InChIKeyKUUUSTXSRPFMGX-UHFFFAOYSA-N
MW240.34 g/mol
LogP2.94
Rot. Bonds2

About 4-(3,4-dimethylcyclohexyl)oxane-4-carboxylic acid

4-(3,4-dimethylcyclohexyl)oxane-4-carboxylic acid (PubChem CID 79425064) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is 4-(3,4-dimethylcyclohexyl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(3,4-dimethylcyclohexyl)oxane-4-carboxylic acid
PubChem CID79425064
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name4-(3,4-dimethylcyclohexyl)oxane-4-carboxylic acid
SMILESCC1CCC(C2(C(=O)O)CCOCC2)CC1C
InChIInChI=1S/C14H24O3/c1-10-3-4-12(9-11(10)2)14(13(15)16)5-7-17-8-6-14/h10-12H,3-9H2,1-2H3,(H,15,16)
InChIKeyKUUUSTXSRPFMGX-UHFFFAOYSA-N
XLogP2.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylcyclohexyl)oxane-4-carboxylic acid?
The IUPAC name of 4-(3,4-dimethylcyclohexyl)oxane-4-carboxylic acid (CID 79425064) is 4-(3,4-dimethylcyclohexyl)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(3,4-dimethylcyclohexyl)oxane-4-carboxylic acid?
The canonical SMILES for 4-(3,4-dimethylcyclohexyl)oxane-4-carboxylic acid is CC1CCC(C2(C(=O)O)CCOCC2)CC1C.
What is the InChIKey of 4-(3,4-dimethylcyclohexyl)oxane-4-carboxylic acid?
The InChIKey is KUUUSTXSRPFMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-10-3-4-12(9-11(10)2)14(13(15)16)5-7-17-8-6-14/h10-12H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 4-(3,4-dimethylcyclohexyl)oxane-4-carboxylic acid?
4-(3,4-dimethylcyclohexyl)oxane-4-carboxylic acid has a molecular weight of 240.34 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylcyclohexyl)oxane-4-carboxylic acid is sourced from PubChem (CID 79425064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).