(E)-4-[6-[(E)-3-oxobut-1-enyl]cyclohepta-1,3,5-trien-1-yl]but-3-en-2-one

C15H16O2 — CID 10105174

IUPAC(E)-4-[6-[(E)-3-oxobut-1-enyl]cyclohepta-1,3,5-trien-1-yl]but-3-en-2-one
SMILESCC(=O)/C=C/C1=CC=CC=C(/C=C/C(C)=O)C1
InChIInChI=1S/C15H16O2/c1-12(16)7-9-14-5-3-4-6-15(11-14)10-8-13(2)17/h3-10H,11H2,1-2H3/b9-7+,10-8+
InChIKeyDDDKWOJCSAJPSC-FIFLTTCUSA-N
MW228.29 g/mol
LogP3.09
Rot. Bonds4

About (E)-4-[6-[(E)-3-oxobut-1-enyl]cyclohepta-1,3,5-trien-1-yl]but-3-en-2-one

(E)-4-[6-[(E)-3-oxobut-1-enyl]cyclohepta-1,3,5-trien-1-yl]but-3-en-2-one (PubChem CID 10105174) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is (E)-4-[6-[(E)-3-oxobut-1-enyl]cyclohepta-1,3,5-trien-1-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[6-[(E)-3-oxobut-1-enyl]cyclohepta-1,3,5-trien-1-yl]but-3-en-2-one
PubChem CID10105174
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name(E)-4-[6-[(E)-3-oxobut-1-enyl]cyclohepta-1,3,5-trien-1-yl]but-3-en-2-one
SMILESCC(=O)/C=C/C1=CC=CC=C(/C=C/C(C)=O)C1
InChIInChI=1S/C15H16O2/c1-12(16)7-9-14-5-3-4-6-15(11-14)10-8-13(2)17/h3-10H,11H2,1-2H3/b9-7+,10-8+
InChIKeyDDDKWOJCSAJPSC-FIFLTTCUSA-N
XLogP3.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-[6-[(E)-3-oxobut-1-enyl]cyclohepta-1,3,5-trien-1-yl]but-3-en-2-one with MolForge

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Related Compounds

ethyl (E)-2-bromo-3-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enoate
CID 11303096
(E)-4-(5,5-dimethylcyclohexen-1-yl)but-3-en-2-one
CID 166083138
5,5-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one
CID 15626300
(E)-hex-3-ene-2,5-dione
CID 5363639
ethane;4-[2-(3-oxobut-1-enyl)phenyl]but-3-en-2-one
CID 91253043
1-(6-acetylcyclohepta-1,3,5-trien-1-yl)ethanone
CID 11378812
4-(4-methylsulfanylphenyl)but-3-en-2-one
CID 54442603
1-methyl-4-[(1Z,3E)-3-methylpenta-1,3-dienyl]cyclopenta-1,3-diene
CID 142890405
4-(4-hydroxyphenyl)but-3-en-2-one
CID 159706417
CID 71713496
CID 71713496
(E)-4-(3,5-dibromophenyl)but-3-en-2-one
CID 102304854
(E)-4-(2-hydroxyphenyl)but-3-en-2-one
CID 5356585

Frequently Asked Questions

What is the IUPAC name of (E)-4-[6-[(E)-3-oxobut-1-enyl]cyclohepta-1,3,5-trien-1-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[6-[(E)-3-oxobut-1-enyl]cyclohepta-1,3,5-trien-1-yl]but-3-en-2-one (CID 10105174) is (E)-4-[6-[(E)-3-oxobut-1-enyl]cyclohepta-1,3,5-trien-1-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[6-[(E)-3-oxobut-1-enyl]cyclohepta-1,3,5-trien-1-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[6-[(E)-3-oxobut-1-enyl]cyclohepta-1,3,5-trien-1-yl]but-3-en-2-one is CC(=O)/C=C/C1=CC=CC=C(/C=C/C(C)=O)C1.
What is the InChIKey of (E)-4-[6-[(E)-3-oxobut-1-enyl]cyclohepta-1,3,5-trien-1-yl]but-3-en-2-one?
The InChIKey is DDDKWOJCSAJPSC-FIFLTTCUSA-N. The full InChI is InChI=1S/C15H16O2/c1-12(16)7-9-14-5-3-4-6-15(11-14)10-8-13(2)17/h3-10H,11H2,1-2H3/b9-7+,10-8+.
What are the key properties of (E)-4-[6-[(E)-3-oxobut-1-enyl]cyclohepta-1,3,5-trien-1-yl]but-3-en-2-one?
(E)-4-[6-[(E)-3-oxobut-1-enyl]cyclohepta-1,3,5-trien-1-yl]but-3-en-2-one has a molecular weight of 228.29 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[6-[(E)-3-oxobut-1-enyl]cyclohepta-1,3,5-trien-1-yl]but-3-en-2-one is sourced from PubChem (CID 10105174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).