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

C18H26O — CID 155599989

IUPAC(2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylpenta-2,4-dien-1-one;ethane
SMILESC=C/C=C(\C=C)C(=O)C1=CC=CCC=C1.CC.CC
InChIInChI=1S/C14H14O.2C2H6/c1-3-9-12(4-2)14(15)13-10-7-5-6-8-11-13;2*1-2/h3-5,7-11H,1-2,6H2;2*1-2H3/b12-9+;;
InChIKeyKOEAQPFIDOMECF-ANOGCNOSSA-N
MW258.40 g/mol
LogP5.35
Rot. Bonds4

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

(2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylpenta-2,4-dien-1-one;ethane (PubChem CID 155599989) has the molecular formula C18H26O and a molecular weight of 258.40 g/mol. Its IUPAC name is (2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylpenta-2,4-dien-1-one;ethane.

Molecular Properties

Compound Name(2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylpenta-2,4-dien-1-one;ethane
PubChem CID155599989
Molecular FormulaC18H26O
Molecular Weight258.40 g/mol
Exact Mass258.20
IUPAC Name(2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylpenta-2,4-dien-1-one;ethane
SMILESC=C/C=C(\C=C)C(=O)C1=CC=CCC=C1.CC.CC
InChIInChI=1S/C14H14O.2C2H6/c1-3-9-12(4-2)14(15)13-10-7-5-6-8-11-13;2*1-2/h3-5,7-11H,1-2,6H2;2*1-2H3/b12-9+;;
InChIKeyKOEAQPFIDOMECF-ANOGCNOSSA-N
XLogP5.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.40
LogP ≤ 55.35
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
CID 155599990
cyclohepta-1,3,6-triene-1-carboxamide;ethane
CID 143923802
cyclohepta-1,3,6-triene-1-carboxamide
CID 53421645
1-cyclohepta-1,3,6-trien-1-ylpropan-1-one
CID 123139786
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
(2E)-2-ethenyl-N,N-dimethylpenta-2,4-dienamide
CID 142465051
cyclohepta-1,3,6-trien-1-yl-(4-methylcyclohexa-1,5-dien-1-yl)methanone;ethane
CID 144610959
(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
4-cyclohepta-1,3,6-trien-1-yl-1-prop-2-enoyl-1,4-diazepan-5-one
CID 176557434
(4Z,6E)-6-cyclohepta-1,3,6-trien-1-yloxynona-4,6,8-trien-2-one
CID 144963288
4-(cyclohepta-1,3,6-triene-1-carbonyl)benzaldehyde
CID 143766006
cyclohepta-1,3,6-trien-1-yl-(2-methyl-1,3-oxazol-4-yl)methanone;ethane
CID 143936239

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;ethane?
The IUPAC name of (2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylpenta-2,4-dien-1-one;ethane (CID 155599989) is (2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylpenta-2,4-dien-1-one;ethane.
What is the SMILES notation for (2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylpenta-2,4-dien-1-one;ethane?
The canonical SMILES for (2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylpenta-2,4-dien-1-one;ethane is C=C/C=C(\C=C)C(=O)C1=CC=CCC=C1.CC.CC.
What is the InChIKey of (2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylpenta-2,4-dien-1-one;ethane?
The InChIKey is KOEAQPFIDOMECF-ANOGCNOSSA-N. The full InChI is InChI=1S/C14H14O.2C2H6/c1-3-9-12(4-2)14(15)13-10-7-5-6-8-11-13;2*1-2/h3-5,7-11H,1-2,6H2;2*1-2H3/b12-9+;;.
What are the key properties of (2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylpenta-2,4-dien-1-one;ethane?
(2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylpenta-2,4-dien-1-one;ethane has a molecular weight of 258.40 g/mol, XLogP of 5.35, 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;ethane is sourced from PubChem (CID 155599989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).