1-(5-hydroxycyclohexa-1,5-dien-1-yl)propan-2-one

C9H12O2 — CID 89204646

IUPAC1-(5-hydroxycyclohexa-1,5-dien-1-yl)propan-2-one
SMILESCC(=O)CC1=CCCC(O)=C1
InChIInChI=1S/C9H12O2/c1-7(10)5-8-3-2-4-9(11)6-8/h3,6,11H,2,4-5H2,1H3
InChIKeyGNKZQXCOOOQMBV-UHFFFAOYSA-N
MW152.19 g/mol
LogP2.13
Rot. Bonds2

About 1-(5-hydroxycyclohexa-1,5-dien-1-yl)propan-2-one

1-(5-hydroxycyclohexa-1,5-dien-1-yl)propan-2-one (PubChem CID 89204646) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 1-(5-hydroxycyclohexa-1,5-dien-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(5-hydroxycyclohexa-1,5-dien-1-yl)propan-2-one
PubChem CID89204646
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name1-(5-hydroxycyclohexa-1,5-dien-1-yl)propan-2-one
SMILESCC(=O)CC1=CCCC(O)=C1
InChIInChI=1S/C9H12O2/c1-7(10)5-8-3-2-4-9(11)6-8/h3,6,11H,2,4-5H2,1H3
InChIKeyGNKZQXCOOOQMBV-UHFFFAOYSA-N
XLogP2.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxycyclohexa-1,5-dien-1-yl)propan-2-one?
The IUPAC name of 1-(5-hydroxycyclohexa-1,5-dien-1-yl)propan-2-one (CID 89204646) is 1-(5-hydroxycyclohexa-1,5-dien-1-yl)propan-2-one.
What is the SMILES notation for 1-(5-hydroxycyclohexa-1,5-dien-1-yl)propan-2-one?
The canonical SMILES for 1-(5-hydroxycyclohexa-1,5-dien-1-yl)propan-2-one is CC(=O)CC1=CCCC(O)=C1.
What is the InChIKey of 1-(5-hydroxycyclohexa-1,5-dien-1-yl)propan-2-one?
The InChIKey is GNKZQXCOOOQMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-7(10)5-8-3-2-4-9(11)6-8/h3,6,11H,2,4-5H2,1H3.
What are the key properties of 1-(5-hydroxycyclohexa-1,5-dien-1-yl)propan-2-one?
1-(5-hydroxycyclohexa-1,5-dien-1-yl)propan-2-one has a molecular weight of 152.19 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxycyclohexa-1,5-dien-1-yl)propan-2-one is sourced from PubChem (CID 89204646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).