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

C10H14O2 — CID 67682803

IUPAC1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]butan-1-one
SMILESCCCC(=O)[C@@]1(O)C=CC=CC1
InChIInChI=1S/C10H14O2/c1-2-6-9(11)10(12)7-4-3-5-8-10/h3-5,7,12H,2,6,8H2,1H3/t10-/m1/s1
InChIKeyDXNDIMOQYQLENW-SNVBAGLBSA-N
MW166.22 g/mol
LogP1.60
Rot. Bonds3

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

1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]butan-1-one (PubChem CID 67682803) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]butan-1-one
PubChem CID67682803
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]butan-1-one
SMILESCCCC(=O)[C@@]1(O)C=CC=CC1
InChIInChI=1S/C10H14O2/c1-2-6-9(11)10(12)7-4-3-5-8-10/h3-5,7,12H,2,6,8H2,1H3/t10-/m1/s1
InChIKeyDXNDIMOQYQLENW-SNVBAGLBSA-N
XLogP1.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-Acetyl hydroquinone
CID 69788193
1-(1-Hydroxycyclohex-3-en-1-yl)ethanone
CID 12921387
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
6-Hydroxy-2,5,6-trimethylcyclohexa-2,4-dien-1-one
CID 12264347
Acetyldi-hydroresorcinol
CID 129805303
2,4-Ditert-butyl-6-hydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one
CID 134985923
(E)-1-(1-hydroxycyclohex-2-en-1-yl)hept-2-en-1-one
CID 139248698
5-(2-Methylpropanoyl)phloroglucinol
CID 171665665
3,3,3-trifluoro-1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-1-one
CID 97049514
3,3,3-trifluoro-1-[(1R)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-1-one
CID 97049515

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]butan-1-one?
The IUPAC name of 1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]butan-1-one (CID 67682803) is 1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]butan-1-one.
What is the SMILES notation for 1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]butan-1-one?
The canonical SMILES for 1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]butan-1-one is CCCC(=O)[C@@]1(O)C=CC=CC1.
What is the InChIKey of 1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]butan-1-one?
The InChIKey is DXNDIMOQYQLENW-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H14O2/c1-2-6-9(11)10(12)7-4-3-5-8-10/h3-5,7,12H,2,6,8H2,1H3/t10-/m1/s1.
What are the key properties of 1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]butan-1-one?
1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]butan-1-one has a molecular weight of 166.22 g/mol, XLogP of 1.60, 3 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]butan-1-one is sourced from PubChem (CID 67682803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).