5-buta-1,3-dien-2-yl-2-hydroxycyclohepta-2,4,6-trien-1-one

C11H10O2 — CID 158184772

IUPAC5-buta-1,3-dien-2-yl-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESC=CC(=C)c1ccc(O)c(=O)cc1
InChIInChI=1S/C11H10O2/c1-3-8(2)9-4-6-10(12)11(13)7-5-9/h3-7H,1-2H2,(H,12,13)
InChIKeyUDCVEXMTIKBYKB-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.95
Rot. Bonds2

About 5-buta-1,3-dien-2-yl-2-hydroxycyclohepta-2,4,6-trien-1-one

5-buta-1,3-dien-2-yl-2-hydroxycyclohepta-2,4,6-trien-1-one (PubChem CID 158184772) has the molecular formula C11H10O2 and a molecular weight of 174.20 g/mol. Its IUPAC name is 5-buta-1,3-dien-2-yl-2-hydroxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name5-buta-1,3-dien-2-yl-2-hydroxycyclohepta-2,4,6-trien-1-one
PubChem CID158184772
Molecular FormulaC11H10O2
Molecular Weight174.20 g/mol
Exact Mass174.07
IUPAC Name5-buta-1,3-dien-2-yl-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESC=CC(=C)c1ccc(O)c(=O)cc1
InChIInChI=1S/C11H10O2/c1-3-8(2)9-4-6-10(12)11(13)7-5-9/h3-7H,1-2H2,(H,12,13)
InChIKeyUDCVEXMTIKBYKB-UHFFFAOYSA-N
XLogP1.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-buta-1,3-dien-2-yl-2-hydroxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 5-buta-1,3-dien-2-yl-2-hydroxycyclohepta-2,4,6-trien-1-one (CID 158184772) is 5-buta-1,3-dien-2-yl-2-hydroxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 5-buta-1,3-dien-2-yl-2-hydroxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 5-buta-1,3-dien-2-yl-2-hydroxycyclohepta-2,4,6-trien-1-one is C=CC(=C)c1ccc(O)c(=O)cc1.
What is the InChIKey of 5-buta-1,3-dien-2-yl-2-hydroxycyclohepta-2,4,6-trien-1-one?
The InChIKey is UDCVEXMTIKBYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2/c1-3-8(2)9-4-6-10(12)11(13)7-5-9/h3-7H,1-2H2,(H,12,13).
What are the key properties of 5-buta-1,3-dien-2-yl-2-hydroxycyclohepta-2,4,6-trien-1-one?
5-buta-1,3-dien-2-yl-2-hydroxycyclohepta-2,4,6-trien-1-one has a molecular weight of 174.20 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-buta-1,3-dien-2-yl-2-hydroxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 158184772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).