(2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylpenta-2,4-dien-1-one

C14H14O — CID 155599990

IUPAC(2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylpenta-2,4-dien-1-one
SMILESC=C/C=C(\C=C)C(=O)C1=CC=CCC=C1
InChIInChI=1S/C14H14O/c1-3-9-12(4-2)14(15)13-10-7-5-6-8-11-13/h3-5,7-11H,1-2,6H2/b12-9+
InChIKeyXZKXRFIVAMJAOJ-FMIVXFBMSA-N
MW198.26 g/mol
LogP3.30
Rot. Bonds4

About (2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylpenta-2,4-dien-1-one

(2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylpenta-2,4-dien-1-one (PubChem CID 155599990) has the molecular formula C14H14O and a molecular weight of 198.26 g/mol. Its IUPAC name is (2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylpenta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylpenta-2,4-dien-1-one
PubChem CID155599990
Molecular FormulaC14H14O
Molecular Weight198.26 g/mol
Exact Mass198.10
IUPAC Name(2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylpenta-2,4-dien-1-one
SMILESC=C/C=C(\C=C)C(=O)C1=CC=CCC=C1
InChIInChI=1S/C14H14O/c1-3-9-12(4-2)14(15)13-10-7-5-6-8-11-13/h3-5,7-11H,1-2,6H2/b12-9+
InChIKeyXZKXRFIVAMJAOJ-FMIVXFBMSA-N
XLogP3.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylpenta-2,4-dien-1-one;ethane
CID 155599989
cyclohepta-1,3,6-triene-1-carboxamide
CID 53421645
cyclohepta-1,3,6-triene-1-carboxamide;ethane
CID 143923802
N-[(3E)-2-aminohexa-1,3,5-trien-3-yl]-4-[(Z)-3-cyclohepta-1,3,6-trien-1-yl-2-methyl-3-oxoprop-1-enyl]benzamide
CID 142928444
1-cyclohepta-1,3,6-trien-1-ylpropan-1-one
CID 123139786
4-cyclohepta-1,3,6-trien-1-yl-1-prop-2-enoyl-1,4-diazepan-5-one
CID 176557434
4-(cyclohepta-1,3,6-triene-1-carbonyl)benzaldehyde
CID 143766006
(2E)-2-ethenylpenta-2,4-dienethioic S-acid
CID 142851404
(2E)-1-[4-(3-hydroxypropoxy)cyclohepta-1,3,6-trien-1-yl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one
CID 134268255
(2E)-2-ethenyl-N,N-dimethylpenta-2,4-dienamide
CID 142465051
(4Z,6E)-6-cyclohepta-1,3,6-trien-1-yloxynona-4,6,8-trien-2-one
CID 144963288
cyclohepta-1,3,6-trien-1-yl-(3,4-dimethylphenyl)methanone
CID 142073743

Frequently Asked Questions

What is the IUPAC name of (2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylpenta-2,4-dien-1-one?
The IUPAC name of (2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylpenta-2,4-dien-1-one (CID 155599990) is (2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylpenta-2,4-dien-1-one.
What is the SMILES notation for (2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylpenta-2,4-dien-1-one?
The canonical SMILES for (2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylpenta-2,4-dien-1-one is C=C/C=C(\C=C)C(=O)C1=CC=CCC=C1.
What is the InChIKey of (2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylpenta-2,4-dien-1-one?
The InChIKey is XZKXRFIVAMJAOJ-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H14O/c1-3-9-12(4-2)14(15)13-10-7-5-6-8-11-13/h3-5,7-11H,1-2,6H2/b12-9+.
What are the key properties of (2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylpenta-2,4-dien-1-one?
(2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylpenta-2,4-dien-1-one has a molecular weight of 198.26 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylpenta-2,4-dien-1-one is sourced from PubChem (CID 155599990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).