2-cyclopentyl-7-methoxycyclohepta-2,4,6-trien-1-one

C13H16O2 — CID 146178967

IUPAC2-cyclopentyl-7-methoxycyclohepta-2,4,6-trien-1-one
SMILESCOc1ccccc(C2CCCC2)c1=O
InChIInChI=1S/C13H16O2/c1-15-12-9-5-4-8-11(13(12)14)10-6-2-3-7-10/h4-5,8-10H,2-3,6-7H2,1H3
InChIKeyKEISGLDQRASKDI-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.71
Rot. Bonds2

About 2-cyclopentyl-7-methoxycyclohepta-2,4,6-trien-1-one

2-cyclopentyl-7-methoxycyclohepta-2,4,6-trien-1-one (PubChem CID 146178967) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-cyclopentyl-7-methoxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-cyclopentyl-7-methoxycyclohepta-2,4,6-trien-1-one
PubChem CID146178967
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name2-cyclopentyl-7-methoxycyclohepta-2,4,6-trien-1-one
SMILESCOc1ccccc(C2CCCC2)c1=O
InChIInChI=1S/C13H16O2/c1-15-12-9-5-4-8-11(13(12)14)10-6-2-3-7-10/h4-5,8-10H,2-3,6-7H2,1H3
InChIKeyKEISGLDQRASKDI-UHFFFAOYSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-7-methoxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-cyclopentyl-7-methoxycyclohepta-2,4,6-trien-1-one (CID 146178967) is 2-cyclopentyl-7-methoxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-cyclopentyl-7-methoxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-cyclopentyl-7-methoxycyclohepta-2,4,6-trien-1-one is COc1ccccc(C2CCCC2)c1=O.
What is the InChIKey of 2-cyclopentyl-7-methoxycyclohepta-2,4,6-trien-1-one?
The InChIKey is KEISGLDQRASKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-15-12-9-5-4-8-11(13(12)14)10-6-2-3-7-10/h4-5,8-10H,2-3,6-7H2,1H3.
What are the key properties of 2-cyclopentyl-7-methoxycyclohepta-2,4,6-trien-1-one?
2-cyclopentyl-7-methoxycyclohepta-2,4,6-trien-1-one has a molecular weight of 204.27 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-7-methoxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 146178967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).