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

C14H18O2 — CID 146178968

IUPAC2-cyclohexyl-7-methoxycyclohepta-2,4,6-trien-1-one
SMILESCOc1ccccc(C2CCCCC2)c1=O
InChIInChI=1S/C14H18O2/c1-16-13-10-6-5-9-12(14(13)15)11-7-3-2-4-8-11/h5-6,9-11H,2-4,7-8H2,1H3
InChIKeyHEMPPTHYLSKRDH-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.10
Rot. Bonds2

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

2-cyclohexyl-7-methoxycyclohepta-2,4,6-trien-1-one (PubChem CID 146178968) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-cyclohexyl-7-methoxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-cyclohexyl-7-methoxycyclohepta-2,4,6-trien-1-one
PubChem CID146178968
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name2-cyclohexyl-7-methoxycyclohepta-2,4,6-trien-1-one
SMILESCOc1ccccc(C2CCCCC2)c1=O
InChIInChI=1S/C14H18O2/c1-16-13-10-6-5-9-12(14(13)15)11-7-3-2-4-8-11/h5-6,9-11H,2-4,7-8H2,1H3
InChIKeyHEMPPTHYLSKRDH-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-7-methoxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-cyclohexyl-7-methoxycyclohepta-2,4,6-trien-1-one (CID 146178968) is 2-cyclohexyl-7-methoxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-cyclohexyl-7-methoxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-cyclohexyl-7-methoxycyclohepta-2,4,6-trien-1-one is COc1ccccc(C2CCCCC2)c1=O.
What is the InChIKey of 2-cyclohexyl-7-methoxycyclohepta-2,4,6-trien-1-one?
The InChIKey is HEMPPTHYLSKRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-16-13-10-6-5-9-12(14(13)15)11-7-3-2-4-8-11/h5-6,9-11H,2-4,7-8H2,1H3.
What are the key properties of 2-cyclohexyl-7-methoxycyclohepta-2,4,6-trien-1-one?
2-cyclohexyl-7-methoxycyclohepta-2,4,6-trien-1-one has a molecular weight of 218.30 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-7-methoxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 146178968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).