6-[(E)-but-1-enyl]-2-methylcyclohepta-2,4,6-trien-1-one

C12H14O — CID 158063432

IUPAC6-[(E)-but-1-enyl]-2-methylcyclohepta-2,4,6-trien-1-one
SMILESCC/C=C/c1cccc(C)c(=O)c1
InChIInChI=1S/C12H14O/c1-3-4-7-11-8-5-6-10(2)12(13)9-11/h4-9H,3H2,1-2H3/b7-4+
InChIKeyQKXXZBDYCCUCHT-QPJJXVBHSA-N
MW174.24 g/mol
LogP2.78
Rot. Bonds2

About 6-[(E)-but-1-enyl]-2-methylcyclohepta-2,4,6-trien-1-one

6-[(E)-but-1-enyl]-2-methylcyclohepta-2,4,6-trien-1-one (PubChem CID 158063432) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 6-[(E)-but-1-enyl]-2-methylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name6-[(E)-but-1-enyl]-2-methylcyclohepta-2,4,6-trien-1-one
PubChem CID158063432
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name6-[(E)-but-1-enyl]-2-methylcyclohepta-2,4,6-trien-1-one
SMILESCC/C=C/c1cccc(C)c(=O)c1
InChIInChI=1S/C12H14O/c1-3-4-7-11-8-5-6-10(2)12(13)9-11/h4-9H,3H2,1-2H3/b7-4+
InChIKeyQKXXZBDYCCUCHT-QPJJXVBHSA-N
XLogP2.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-but-1-enyl]-2-methylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 6-[(E)-but-1-enyl]-2-methylcyclohepta-2,4,6-trien-1-one (CID 158063432) is 6-[(E)-but-1-enyl]-2-methylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 6-[(E)-but-1-enyl]-2-methylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 6-[(E)-but-1-enyl]-2-methylcyclohepta-2,4,6-trien-1-one is CC/C=C/c1cccc(C)c(=O)c1.
What is the InChIKey of 6-[(E)-but-1-enyl]-2-methylcyclohepta-2,4,6-trien-1-one?
The InChIKey is QKXXZBDYCCUCHT-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H14O/c1-3-4-7-11-8-5-6-10(2)12(13)9-11/h4-9H,3H2,1-2H3/b7-4+.
What are the key properties of 6-[(E)-but-1-enyl]-2-methylcyclohepta-2,4,6-trien-1-one?
6-[(E)-but-1-enyl]-2-methylcyclohepta-2,4,6-trien-1-one has a molecular weight of 174.24 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-but-1-enyl]-2-methylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 158063432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).