5-(oxan-2-yl)cyclohexa-2,4-dien-1-one

C11H14O2 — CID 173398586

IUPAC5-(oxan-2-yl)cyclohexa-2,4-dien-1-one
SMILESO=C1C=CC=C(C2CCCCO2)C1
InChIInChI=1S/C11H14O2/c12-10-5-3-4-9(8-10)11-6-1-2-7-13-11/h3-5,11H,1-2,6-8H2
InChIKeyFDVPVUOKKGKRRG-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.01
Rot. Bonds1

About 5-(oxan-2-yl)cyclohexa-2,4-dien-1-one

5-(oxan-2-yl)cyclohexa-2,4-dien-1-one (PubChem CID 173398586) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 5-(oxan-2-yl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name5-(oxan-2-yl)cyclohexa-2,4-dien-1-one
PubChem CID173398586
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name5-(oxan-2-yl)cyclohexa-2,4-dien-1-one
SMILESO=C1C=CC=C(C2CCCCO2)C1
InChIInChI=1S/C11H14O2/c12-10-5-3-4-9(8-10)11-6-1-2-7-13-11/h3-5,11H,1-2,6-8H2
InChIKeyFDVPVUOKKGKRRG-UHFFFAOYSA-N
XLogP2.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(oxan-2-yl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 5-(oxan-2-yl)cyclohexa-2,4-dien-1-one (CID 173398586) is 5-(oxan-2-yl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 5-(oxan-2-yl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 5-(oxan-2-yl)cyclohexa-2,4-dien-1-one is O=C1C=CC=C(C2CCCCO2)C1.
What is the InChIKey of 5-(oxan-2-yl)cyclohexa-2,4-dien-1-one?
The InChIKey is FDVPVUOKKGKRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c12-10-5-3-4-9(8-10)11-6-1-2-7-13-11/h3-5,11H,1-2,6-8H2.
What are the key properties of 5-(oxan-2-yl)cyclohexa-2,4-dien-1-one?
5-(oxan-2-yl)cyclohexa-2,4-dien-1-one has a molecular weight of 178.23 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxan-2-yl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 173398586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).