1-(3-hydroxycyclohexa-1,5-dien-1-yl)ethanone

C8H10O2 — CID 139242860

IUPAC1-(3-hydroxycyclohexa-1,5-dien-1-yl)ethanone
SMILESCC(=O)C1=CC(O)CC=C1
InChIInChI=1S/C8H10O2/c1-6(9)7-3-2-4-8(10)5-7/h2-3,5,8,10H,4H2,1H3
InChIKeyGMBMRNPFBLUGQB-UHFFFAOYSA-N
MW138.17 g/mol
LogP0.82
Rot. Bonds1

About 1-(3-hydroxycyclohexa-1,5-dien-1-yl)ethanone

1-(3-hydroxycyclohexa-1,5-dien-1-yl)ethanone (PubChem CID 139242860) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is 1-(3-hydroxycyclohexa-1,5-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-hydroxycyclohexa-1,5-dien-1-yl)ethanone
PubChem CID139242860
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name1-(3-hydroxycyclohexa-1,5-dien-1-yl)ethanone
SMILESCC(=O)C1=CC(O)CC=C1
InChIInChI=1S/C8H10O2/c1-6(9)7-3-2-4-8(10)5-7/h2-3,5,8,10H,4H2,1H3
InChIKeyGMBMRNPFBLUGQB-UHFFFAOYSA-N
XLogP0.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 168290879
Epiaspinonediol
CID 139583601
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Cyclohexadienone, hydroxy-
CID 440554
(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-29-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-5-one
CID 87442385
Methyl 3-hydroxycyclohexa-1,5-diene-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxycyclohexa-1,5-dien-1-yl)ethanone?
The IUPAC name of 1-(3-hydroxycyclohexa-1,5-dien-1-yl)ethanone (CID 139242860) is 1-(3-hydroxycyclohexa-1,5-dien-1-yl)ethanone.
What is the SMILES notation for 1-(3-hydroxycyclohexa-1,5-dien-1-yl)ethanone?
The canonical SMILES for 1-(3-hydroxycyclohexa-1,5-dien-1-yl)ethanone is CC(=O)C1=CC(O)CC=C1.
What is the InChIKey of 1-(3-hydroxycyclohexa-1,5-dien-1-yl)ethanone?
The InChIKey is GMBMRNPFBLUGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c1-6(9)7-3-2-4-8(10)5-7/h2-3,5,8,10H,4H2,1H3.
What are the key properties of 1-(3-hydroxycyclohexa-1,5-dien-1-yl)ethanone?
1-(3-hydroxycyclohexa-1,5-dien-1-yl)ethanone has a molecular weight of 138.17 g/mol, XLogP of 0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxycyclohexa-1,5-dien-1-yl)ethanone is sourced from PubChem (CID 139242860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).