2-(furan-2-ylmethyl)-1-methyl-3-oxocyclohexane-1-carboxylic acid

C13H16O4 — CID 10955545

IUPAC2-(furan-2-ylmethyl)-1-methyl-3-oxocyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCC(=O)C1Cc1ccco1
InChIInChI=1S/C13H16O4/c1-13(12(15)16)6-2-5-11(14)10(13)8-9-4-3-7-17-9/h3-4,7,10H,2,5-6,8H2,1H3,(H,15,16)
InChIKeyUPZPVNFUQQFRTA-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.28
Rot. Bonds3

About 2-(furan-2-ylmethyl)-1-methyl-3-oxocyclohexane-1-carboxylic acid

2-(furan-2-ylmethyl)-1-methyl-3-oxocyclohexane-1-carboxylic acid (PubChem CID 10955545) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-(furan-2-ylmethyl)-1-methyl-3-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(furan-2-ylmethyl)-1-methyl-3-oxocyclohexane-1-carboxylic acid
PubChem CID10955545
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-(furan-2-ylmethyl)-1-methyl-3-oxocyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCC(=O)C1Cc1ccco1
InChIInChI=1S/C13H16O4/c1-13(12(15)16)6-2-5-11(14)10(13)8-9-4-3-7-17-9/h3-4,7,10H,2,5-6,8H2,1H3,(H,15,16)
InChIKeyUPZPVNFUQQFRTA-UHFFFAOYSA-N
XLogP2.28
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethyl)-1-methyl-3-oxocyclohexane-1-carboxylic acid?
The IUPAC name of 2-(furan-2-ylmethyl)-1-methyl-3-oxocyclohexane-1-carboxylic acid (CID 10955545) is 2-(furan-2-ylmethyl)-1-methyl-3-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(furan-2-ylmethyl)-1-methyl-3-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(furan-2-ylmethyl)-1-methyl-3-oxocyclohexane-1-carboxylic acid is CC1(C(=O)O)CCCC(=O)C1Cc1ccco1.
What is the InChIKey of 2-(furan-2-ylmethyl)-1-methyl-3-oxocyclohexane-1-carboxylic acid?
The InChIKey is UPZPVNFUQQFRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-13(12(15)16)6-2-5-11(14)10(13)8-9-4-3-7-17-9/h3-4,7,10H,2,5-6,8H2,1H3,(H,15,16).
What are the key properties of 2-(furan-2-ylmethyl)-1-methyl-3-oxocyclohexane-1-carboxylic acid?
2-(furan-2-ylmethyl)-1-methyl-3-oxocyclohexane-1-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethyl)-1-methyl-3-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 10955545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).