(3S)-3-cyclohexa-2,4-dien-1-ylbutan-2-one

C10H14O — CID 143361819

IUPAC(3S)-3-cyclohexa-2,4-dien-1-ylbutan-2-one
SMILESCC(=O)[C@@H](C)C1C=CC=CC1
InChIInChI=1S/C10H14O/c1-8(9(2)11)10-6-4-3-5-7-10/h3-6,8,10H,7H2,1-2H3/t8-,10?/m1/s1
InChIKeyYWRQOIOGSGDBMA-HNHGDDPOSA-N
MW150.22 g/mol
LogP2.34
Rot. Bonds2

About (3S)-3-cyclohexa-2,4-dien-1-ylbutan-2-one

(3S)-3-cyclohexa-2,4-dien-1-ylbutan-2-one (PubChem CID 143361819) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is (3S)-3-cyclohexa-2,4-dien-1-ylbutan-2-one.

Molecular Properties

Compound Name(3S)-3-cyclohexa-2,4-dien-1-ylbutan-2-one
PubChem CID143361819
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name(3S)-3-cyclohexa-2,4-dien-1-ylbutan-2-one
SMILESCC(=O)[C@@H](C)C1C=CC=CC1
InChIInChI=1S/C10H14O/c1-8(9(2)11)10-6-4-3-5-7-10/h3-6,8,10H,7H2,1-2H3/t8-,10?/m1/s1
InChIKeyYWRQOIOGSGDBMA-HNHGDDPOSA-N
XLogP2.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(5R)-5-propan-2-ylcyclohexa-1,3-diene
CID 134896176
N-[(1S,2R)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]formamide
CID 155055512
5-[(3S)-2-methylpent-1-en-3-yl]cyclohexa-1,3-diene
CID 143361604
3-cyclohexa-2,4-dien-1-yl-3-(methylamino)propanoic acid
CID 145086383
acetic acid;cyclohexa-2,4-dien-1-ol
CID 139242866
(1S)-1-cyclohexa-2,4-dien-1-yl-2-(methylamino)ethanol
CID 89001496
tert-butyl N-[(1S)-1-cyclohexa-2,4-dien-1-ylethyl]-N-methylsulfonylcarbamate
CID 163631186
5-(3-methylhexan-2-yl)cyclohexa-1,3-diene
CID 91301373
CID 11145383
CID 11145383
methane;5-pent-3-en-2-ylcyclohexa-1,3-diene;propane
CID 144517685
dimethyl 2-[(1R,3Z,5Z,7R)-7-(1,3-dimethoxy-1,3-dioxopropan-2-yl)cycloocta-3,5-dien-1-yl]propanedioate
CID 11079111
hydroxy-methylidene-oxo-pentyl-λ6-sulfane;5-propan-2-ylcyclohexa-1,3-diene
CID 142978551

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclohexa-2,4-dien-1-ylbutan-2-one?
The IUPAC name of (3S)-3-cyclohexa-2,4-dien-1-ylbutan-2-one (CID 143361819) is (3S)-3-cyclohexa-2,4-dien-1-ylbutan-2-one.
What is the SMILES notation for (3S)-3-cyclohexa-2,4-dien-1-ylbutan-2-one?
The canonical SMILES for (3S)-3-cyclohexa-2,4-dien-1-ylbutan-2-one is CC(=O)[C@@H](C)C1C=CC=CC1.
What is the InChIKey of (3S)-3-cyclohexa-2,4-dien-1-ylbutan-2-one?
The InChIKey is YWRQOIOGSGDBMA-HNHGDDPOSA-N. The full InChI is InChI=1S/C10H14O/c1-8(9(2)11)10-6-4-3-5-7-10/h3-6,8,10H,7H2,1-2H3/t8-,10?/m1/s1.
What are the key properties of (3S)-3-cyclohexa-2,4-dien-1-ylbutan-2-one?
(3S)-3-cyclohexa-2,4-dien-1-ylbutan-2-one has a molecular weight of 150.22 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclohexa-2,4-dien-1-ylbutan-2-one is sourced from PubChem (CID 143361819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).