(3R,4S)-4-hydroxy-3-prop-2-enylnon-8-en-2-one

C12H20O2 — CID 58606488

IUPAC(3R,4S)-4-hydroxy-3-prop-2-enylnon-8-en-2-one
SMILESC=CCCC[C@H](O)C(CC=C)C(C)=O
InChIInChI=1S/C12H20O2/c1-4-6-7-9-12(14)11(8-5-2)10(3)13/h4-5,11-12,14H,1-2,6-9H2,3H3/t11?,12-/m0/s1
InChIKeyKIENRQYVFLAAAB-KIYNQFGBSA-N
MW196.29 g/mol
LogP2.48
Rot. Bonds8

About (3R,4S)-4-hydroxy-3-prop-2-enylnon-8-en-2-one

(3R,4S)-4-hydroxy-3-prop-2-enylnon-8-en-2-one (PubChem CID 58606488) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (3R,4S)-4-hydroxy-3-prop-2-enylnon-8-en-2-one.

Molecular Properties

Compound Name(3R,4S)-4-hydroxy-3-prop-2-enylnon-8-en-2-one
PubChem CID58606488
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(3R,4S)-4-hydroxy-3-prop-2-enylnon-8-en-2-one
SMILESC=CCCC[C@H](O)C(CC=C)C(C)=O
InChIInChI=1S/C12H20O2/c1-4-6-7-9-12(14)11(8-5-2)10(3)13/h4-5,11-12,14H,1-2,6-9H2,3H3/t11?,12-/m0/s1
InChIKeyKIENRQYVFLAAAB-KIYNQFGBSA-N
XLogP2.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

9-Undecen-2-one, 4-hydroxy-3,6,10-trimethyl-
CID 109182
5-Hydroxy-7,11-dimethyldodec-10-en-3-one
CID 111441
(2E,6E,10S,11S)-10-hydroxy-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-one
CID 145964955
(2E,6E,10R,11R)-10-hydroxy-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-one
CID 145978017
(2E,6E,10S,11R)-10-hydroxy-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-one
CID 11241848
cis-(2R,3R)-2-[(1S)-1-hydroxy-2,2-dimethylpent-4-enyl]-3-prop-1-en-2-ylcyclopentan-1-one
CID 53466025
4-Hydroxy-6,10-dimethylundec-9-en-2-one
CID 24806326
1-Cyclohexyl-2,2-difluoro-1-hydroxyhex-5-en-3-one
CID 135075630
2-Butanone, 4-(2,6-dimethyl-3-cyclohexen-1-yl)-4-hydroxy-
CID 539203
(4R,5S)-5-ethenyl-4-hydroxyoctan-3-one
CID 15256160
2-(1-Hydroxyprop-2-enyl)cyclohexan-1-one
CID 14119324
1-(1-Hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde
CID 50902687

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-hydroxy-3-prop-2-enylnon-8-en-2-one?
The IUPAC name of (3R,4S)-4-hydroxy-3-prop-2-enylnon-8-en-2-one (CID 58606488) is (3R,4S)-4-hydroxy-3-prop-2-enylnon-8-en-2-one.
What is the SMILES notation for (3R,4S)-4-hydroxy-3-prop-2-enylnon-8-en-2-one?
The canonical SMILES for (3R,4S)-4-hydroxy-3-prop-2-enylnon-8-en-2-one is C=CCCC[C@H](O)C(CC=C)C(C)=O.
What is the InChIKey of (3R,4S)-4-hydroxy-3-prop-2-enylnon-8-en-2-one?
The InChIKey is KIENRQYVFLAAAB-KIYNQFGBSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-6-7-9-12(14)11(8-5-2)10(3)13/h4-5,11-12,14H,1-2,6-9H2,3H3/t11?,12-/m0/s1.
What are the key properties of (3R,4S)-4-hydroxy-3-prop-2-enylnon-8-en-2-one?
(3R,4S)-4-hydroxy-3-prop-2-enylnon-8-en-2-one has a molecular weight of 196.29 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-hydroxy-3-prop-2-enylnon-8-en-2-one is sourced from PubChem (CID 58606488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).