4-cyclohexa-1,5-dien-1-yl-1-phenylbutane-1,3-dione

C16H16O2 — CID 142011861

IUPAC4-cyclohexa-1,5-dien-1-yl-1-phenylbutane-1,3-dione
SMILESO=C(CC(=O)c1ccccc1)CC1=CCCC=C1
InChIInChI=1S/C16H16O2/c17-15(11-13-7-3-1-4-8-13)12-16(18)14-9-5-2-6-10-14/h2-3,5-10H,1,4,11-12H2
InChIKeyLWOFFCQMJZKXKM-UHFFFAOYSA-N
MW240.30 g/mol
LogP3.49
Rot. Bonds5

About 4-cyclohexa-1,5-dien-1-yl-1-phenylbutane-1,3-dione

4-cyclohexa-1,5-dien-1-yl-1-phenylbutane-1,3-dione (PubChem CID 142011861) has the molecular formula C16H16O2 and a molecular weight of 240.30 g/mol. Its IUPAC name is 4-cyclohexa-1,5-dien-1-yl-1-phenylbutane-1,3-dione.

Molecular Properties

Compound Name4-cyclohexa-1,5-dien-1-yl-1-phenylbutane-1,3-dione
PubChem CID142011861
Molecular FormulaC16H16O2
Molecular Weight240.30 g/mol
Exact Mass240.12
IUPAC Name4-cyclohexa-1,5-dien-1-yl-1-phenylbutane-1,3-dione
SMILESO=C(CC(=O)c1ccccc1)CC1=CCCC=C1
InChIInChI=1S/C16H16O2/c17-15(11-13-7-3-1-4-8-13)12-16(18)14-9-5-2-6-10-14/h2-3,5-10H,1,4,11-12H2
InChIKeyLWOFFCQMJZKXKM-UHFFFAOYSA-N
XLogP3.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
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CID 144816078
1,8-diphenyloctane-1,3,8-trione
CID 140639735
3-oxo-3-phenylpropanoic acid;silver
CID 87120895
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CID 172832057
cobalt(2+);bis(2,4-dioxo-4-phenylbutanoate)
CID 175080767
N-benzyl-1-cyclohexa-1,5-dien-1-ylmethanesulfonamide
CID 143113229
5-(3,5-dioxo-5-phenylpentyl)sulfanyl-1-phenylpentane-1,3-dione
CID 20510698
cyclohexa-1,5-dien-1-ylmethylbenzene;ethane
CID 143782404
4-[(2,4-dioxo-4-phenylbutyl)sulfanylmethylsulfanyl]-1-phenylbutane-1,3-dione
CID 20510696
cyclohexa-1,5-dien-1-ylmethyl N-benzylcarbamate;molecular hydrogen
CID 156740517

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,5-dien-1-yl-1-phenylbutane-1,3-dione?
The IUPAC name of 4-cyclohexa-1,5-dien-1-yl-1-phenylbutane-1,3-dione (CID 142011861) is 4-cyclohexa-1,5-dien-1-yl-1-phenylbutane-1,3-dione.
What is the SMILES notation for 4-cyclohexa-1,5-dien-1-yl-1-phenylbutane-1,3-dione?
The canonical SMILES for 4-cyclohexa-1,5-dien-1-yl-1-phenylbutane-1,3-dione is O=C(CC(=O)c1ccccc1)CC1=CCCC=C1.
What is the InChIKey of 4-cyclohexa-1,5-dien-1-yl-1-phenylbutane-1,3-dione?
The InChIKey is LWOFFCQMJZKXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2/c17-15(11-13-7-3-1-4-8-13)12-16(18)14-9-5-2-6-10-14/h2-3,5-10H,1,4,11-12H2.
What are the key properties of 4-cyclohexa-1,5-dien-1-yl-1-phenylbutane-1,3-dione?
4-cyclohexa-1,5-dien-1-yl-1-phenylbutane-1,3-dione has a molecular weight of 240.30 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,5-dien-1-yl-1-phenylbutane-1,3-dione is sourced from PubChem (CID 142011861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).