(1S)-1-hydroxy-1-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]propan-2-one

C12H18O2 — CID 11446873

IUPAC(1S)-1-hydroxy-1-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]propan-2-one
SMILESC=C(C)[C@H]1CC=C([C@H](O)C(C)=O)CC1
InChIInChI=1S/C12H18O2/c1-8(2)10-4-6-11(7-5-10)12(14)9(3)13/h6,10,12,14H,1,4-5,7H2,2-3H3/t10-,12+/m0/s1
InChIKeyGALFHOWVRBFAIM-CMPLNLGQSA-N
MW194.27 g/mol
LogP2.24
Rot. Bonds3

About (1S)-1-hydroxy-1-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]propan-2-one

(1S)-1-hydroxy-1-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]propan-2-one (PubChem CID 11446873) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (1S)-1-hydroxy-1-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]propan-2-one.

Molecular Properties

Compound Name(1S)-1-hydroxy-1-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]propan-2-one
PubChem CID11446873
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(1S)-1-hydroxy-1-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]propan-2-one
SMILESC=C(C)[C@H]1CC=C([C@H](O)C(C)=O)CC1
InChIInChI=1S/C12H18O2/c1-8(2)10-4-6-11(7-5-10)12(14)9(3)13/h6,10,12,14H,1,4-5,7H2,2-3H3/t10-,12+/m0/s1
InChIKeyGALFHOWVRBFAIM-CMPLNLGQSA-N
XLogP2.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S)-1-hydroxy-1-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]propan-2-one with MolForge

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Related Compounds

Bisacurone
CID 14287397
4-(3-Hydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-one
CID 118284
6-(4,5-Dihydroxy-4-methylcyclohex-2-EN-1-YL)-2-methylhept-2-EN-4-one
CID 14287395
9-Hydroxy-3-epi-perforenone A
CID 10890333
(3R,4E,6R,7S)-3,6-dihydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-4-en-1-one
CID 11368769
Grandilobatin C
CID 24899406
(2E)-1-(3-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-2-buten-1-one
CID 5366075
Kagimminol A
CID 171037998
Laevinol E
CID 11528800
Crocusatin L
CID 10419872
(1R,2R,4S,5Z,9S)-4-hydroxy-2-(hydroxymethyl)-6,10,10-trimethylbicyclo[7.2.0]undec-5-en-3-one
CID 45267094
(4S)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 98080849

Frequently Asked Questions

What is the IUPAC name of (1S)-1-hydroxy-1-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]propan-2-one?
The IUPAC name of (1S)-1-hydroxy-1-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]propan-2-one (CID 11446873) is (1S)-1-hydroxy-1-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]propan-2-one.
What is the SMILES notation for (1S)-1-hydroxy-1-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]propan-2-one?
The canonical SMILES for (1S)-1-hydroxy-1-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]propan-2-one is C=C(C)[C@H]1CC=C([C@H](O)C(C)=O)CC1.
What is the InChIKey of (1S)-1-hydroxy-1-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]propan-2-one?
The InChIKey is GALFHOWVRBFAIM-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H18O2/c1-8(2)10-4-6-11(7-5-10)12(14)9(3)13/h6,10,12,14H,1,4-5,7H2,2-3H3/t10-,12+/m0/s1.
What are the key properties of (1S)-1-hydroxy-1-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]propan-2-one?
(1S)-1-hydroxy-1-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]propan-2-one has a molecular weight of 194.27 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-hydroxy-1-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]propan-2-one is sourced from PubChem (CID 11446873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).