1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-one

C9H12O2 — CID 97050244

IUPAC1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-one
SMILESCC(=O)C[C@]1(O)C=CC=CC1
InChIInChI=1S/C9H12O2/c1-8(10)7-9(11)5-3-2-4-6-9/h2-5,11H,6-7H2,1H3/t9-/m0/s1
InChIKeyAHMQLUMBEVCJOD-VIFPVBQESA-N
MW152.19 g/mol
LogP1.21
Rot. Bonds2

About 1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-one

1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-one (PubChem CID 97050244) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-one
PubChem CID97050244
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-one
SMILESCC(=O)C[C@]1(O)C=CC=CC1
InChIInChI=1S/C9H12O2/c1-8(10)7-9(11)5-3-2-4-6-9/h2-5,11H,6-7H2,1H3/t9-/m0/s1
InChIKeyAHMQLUMBEVCJOD-VIFPVBQESA-N
XLogP1.21
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 ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-Hydroxycyclohexa-2,4-dien-1-yl)ethanone
CID 66588576
2-Hydroxy-2-methyl-phenyl-propane-1-one
CID 66628308
2-Hydroxy-2-methyl phenyl acetone
CID 66854811
1-(4,6-Difluoro-6-hydroxycyclohexa-2,4-dien-1-yl)propan-1-one
CID 21661571
1-(5,6-Difluoro-6-hydroxycyclohexa-2,4-dien-1-yl)propan-1-one
CID 67689841
1-(6-Fluoro-6-hydroxycyclohexa-2,4-dien-1-yl)ethanone
CID 69749997
1-[(1R)-3-fluoro-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-one
CID 70268674
1-(4,6-Difluoro-6-hydroxycyclohexa-2,4-dien-1-yl)ethanone
CID 70396095
1-[6-Hydroxy-6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanone
CID 167074193
6-Ethyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
CID 17900828
1-(6-Hydroxy-6-methyl-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)propan-1-one
CID 18547362
1-(4-Chloro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one
CID 19990332

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-one?
The IUPAC name of 1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-one (CID 97050244) is 1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-one.
What is the SMILES notation for 1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-one?
The canonical SMILES for 1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-one is CC(=O)C[C@]1(O)C=CC=CC1.
What is the InChIKey of 1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-one?
The InChIKey is AHMQLUMBEVCJOD-VIFPVBQESA-N. The full InChI is InChI=1S/C9H12O2/c1-8(10)7-9(11)5-3-2-4-6-9/h2-5,11H,6-7H2,1H3/t9-/m0/s1.
What are the key properties of 1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-one?
1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-one has a molecular weight of 152.19 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-one is sourced from PubChem (CID 97050244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).