3-(furan-3-ylmethyl)-4-propan-2-ylcyclohex-2-en-1-one

C14H18O2 — CID 10798868

IUPAC3-(furan-3-ylmethyl)-4-propan-2-ylcyclohex-2-en-1-one
SMILESCC(C)C1CCC(=O)C=C1Cc1ccoc1
InChIInChI=1S/C14H18O2/c1-10(2)14-4-3-13(15)8-12(14)7-11-5-6-16-9-11/h5-6,8-10,14H,3-4,7H2,1-2H3
InChIKeyPSPSZRWULPMODQ-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.38
Rot. Bonds3

About 3-(furan-3-ylmethyl)-4-propan-2-ylcyclohex-2-en-1-one

3-(furan-3-ylmethyl)-4-propan-2-ylcyclohex-2-en-1-one (PubChem CID 10798868) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-(furan-3-ylmethyl)-4-propan-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(furan-3-ylmethyl)-4-propan-2-ylcyclohex-2-en-1-one
PubChem CID10798868
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name3-(furan-3-ylmethyl)-4-propan-2-ylcyclohex-2-en-1-one
SMILESCC(C)C1CCC(=O)C=C1Cc1ccoc1
InChIInChI=1S/C14H18O2/c1-10(2)14-4-3-13(15)8-12(14)7-11-5-6-16-9-11/h5-6,8-10,14H,3-4,7H2,1-2H3
InChIKeyPSPSZRWULPMODQ-UHFFFAOYSA-N
XLogP3.38
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-3-ylmethyl)-4-propan-2-ylcyclohex-2-en-1-one?
The IUPAC name of 3-(furan-3-ylmethyl)-4-propan-2-ylcyclohex-2-en-1-one (CID 10798868) is 3-(furan-3-ylmethyl)-4-propan-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(furan-3-ylmethyl)-4-propan-2-ylcyclohex-2-en-1-one?
The canonical SMILES for 3-(furan-3-ylmethyl)-4-propan-2-ylcyclohex-2-en-1-one is CC(C)C1CCC(=O)C=C1Cc1ccoc1.
What is the InChIKey of 3-(furan-3-ylmethyl)-4-propan-2-ylcyclohex-2-en-1-one?
The InChIKey is PSPSZRWULPMODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-10(2)14-4-3-13(15)8-12(14)7-11-5-6-16-9-11/h5-6,8-10,14H,3-4,7H2,1-2H3.
What are the key properties of 3-(furan-3-ylmethyl)-4-propan-2-ylcyclohex-2-en-1-one?
3-(furan-3-ylmethyl)-4-propan-2-ylcyclohex-2-en-1-one has a molecular weight of 218.30 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-3-ylmethyl)-4-propan-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 10798868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).