(2R,3R,4S)-3-ethenyl-2-[(E)-1-hydroxybut-2-enyl]-4-prop-1-en-2-ylcyclohexan-1-one

C15H22O2 — CID 134901283

IUPAC(2R,3R,4S)-3-ethenyl-2-[(E)-1-hydroxybut-2-enyl]-4-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C[C@@H]1[C@@H](C(=C)C)CCC(=O)[C@H]1C(O)/C=C/C
InChIInChI=1S/C15H22O2/c1-5-7-13(16)15-11(6-2)12(10(3)4)8-9-14(15)17/h5-7,11-13,15-16H,2-3,8-9H2,1,4H3/b7-5+/t11-,12-,13?,15-/m1/s1
InChIKeyVALYLCQTQGBHDZ-HYEUYZQJSA-N
MW234.34 g/mol
LogP2.90
Rot. Bonds4

About (2R,3R,4S)-3-ethenyl-2-[(E)-1-hydroxybut-2-enyl]-4-prop-1-en-2-ylcyclohexan-1-one

(2R,3R,4S)-3-ethenyl-2-[(E)-1-hydroxybut-2-enyl]-4-prop-1-en-2-ylcyclohexan-1-one (PubChem CID 134901283) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (2R,3R,4S)-3-ethenyl-2-[(E)-1-hydroxybut-2-enyl]-4-prop-1-en-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name(2R,3R,4S)-3-ethenyl-2-[(E)-1-hydroxybut-2-enyl]-4-prop-1-en-2-ylcyclohexan-1-one
PubChem CID134901283
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(2R,3R,4S)-3-ethenyl-2-[(E)-1-hydroxybut-2-enyl]-4-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C[C@@H]1[C@@H](C(=C)C)CCC(=O)[C@H]1C(O)/C=C/C
InChIInChI=1S/C15H22O2/c1-5-7-13(16)15-11(6-2)12(10(3)4)8-9-14(15)17/h5-7,11-13,15-16H,2-3,8-9H2,1,4H3/b7-5+/t11-,12-,13?,15-/m1/s1
InChIKeyVALYLCQTQGBHDZ-HYEUYZQJSA-N
XLogP2.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,4aS,9aS)-1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,2,6-trimethyl-3,4a,5,8,9,9a-hexahydro-2H-benzo[7]annulen-4-one
CID 44143718
4-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]butan-2-one
CID 132519888
9-Undecen-2-one, 4-hydroxy-3,6,10-trimethyl-
CID 109182
5-Hydroxy-7,11-dimethyldodec-10-en-3-one
CID 111441
(3R,4E,6R,7S)-3,6-dihydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-4-en-1-one
CID 11368769
Dysienone
CID 11426630
(4aR,7R,9aR)-7-hydroxy-4,4,6,9a-tetramethyl-1,2,3,4a,7,8-hexahydrobenzo[7]annulen-9-one
CID 10490011
(4aR,9R,9aR)-9-hydroxy-4,4,6,9a-tetramethyl-1,2,3,4a,8,9-hexahydrobenzo[7]annulen-7-one
CID 10514007
4-Hydroxy-3-methyl-6-(6-methylhept-5-en-2-yl)cyclohex-2-en-1-one
CID 17747181
4,5-Dihydroblumenol
CID 21630916
4-Hydroxy-4-[(E)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one
CID 23136584
2-Cyclohexen-1-one, 2-[(S)-cyclohexylhydroxymethyl]-
CID 12120385

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-ethenyl-2-[(E)-1-hydroxybut-2-enyl]-4-prop-1-en-2-ylcyclohexan-1-one?
The IUPAC name of (2R,3R,4S)-3-ethenyl-2-[(E)-1-hydroxybut-2-enyl]-4-prop-1-en-2-ylcyclohexan-1-one (CID 134901283) is (2R,3R,4S)-3-ethenyl-2-[(E)-1-hydroxybut-2-enyl]-4-prop-1-en-2-ylcyclohexan-1-one.
What is the SMILES notation for (2R,3R,4S)-3-ethenyl-2-[(E)-1-hydroxybut-2-enyl]-4-prop-1-en-2-ylcyclohexan-1-one?
The canonical SMILES for (2R,3R,4S)-3-ethenyl-2-[(E)-1-hydroxybut-2-enyl]-4-prop-1-en-2-ylcyclohexan-1-one is C=C[C@@H]1[C@@H](C(=C)C)CCC(=O)[C@H]1C(O)/C=C/C.
What is the InChIKey of (2R,3R,4S)-3-ethenyl-2-[(E)-1-hydroxybut-2-enyl]-4-prop-1-en-2-ylcyclohexan-1-one?
The InChIKey is VALYLCQTQGBHDZ-HYEUYZQJSA-N. The full InChI is InChI=1S/C15H22O2/c1-5-7-13(16)15-11(6-2)12(10(3)4)8-9-14(15)17/h5-7,11-13,15-16H,2-3,8-9H2,1,4H3/b7-5+/t11-,12-,13?,15-/m1/s1.
What are the key properties of (2R,3R,4S)-3-ethenyl-2-[(E)-1-hydroxybut-2-enyl]-4-prop-1-en-2-ylcyclohexan-1-one?
(2R,3R,4S)-3-ethenyl-2-[(E)-1-hydroxybut-2-enyl]-4-prop-1-en-2-ylcyclohexan-1-one has a molecular weight of 234.34 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-ethenyl-2-[(E)-1-hydroxybut-2-enyl]-4-prop-1-en-2-ylcyclohexan-1-one is sourced from PubChem (CID 134901283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).