(2R,3S,5S)-2-ethenyl-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one

C12H18O2 — CID 130929101

IUPAC(2R,3S,5S)-2-ethenyl-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C[C@@]1(C)C(=O)C[C@@H](C(=C)C)C[C@@H]1O
InChIInChI=1S/C12H18O2/c1-5-12(4)10(13)6-9(8(2)3)7-11(12)14/h5,9-10,13H,1-2,6-7H2,3-4H3/t9-,10-,12+/m0/s1
InChIKeyHMIQUWAHUGXTHJ-JBLDHEPKSA-N
MW194.27 g/mol
LogP2.09
Rot. Bonds2

About (2R,3S,5S)-2-ethenyl-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one

(2R,3S,5S)-2-ethenyl-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one (PubChem CID 130929101) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (2R,3S,5S)-2-ethenyl-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name(2R,3S,5S)-2-ethenyl-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
PubChem CID130929101
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(2R,3S,5S)-2-ethenyl-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C[C@@]1(C)C(=O)C[C@@H](C(=C)C)C[C@@H]1O
InChIInChI=1S/C12H18O2/c1-5-12(4)10(13)6-9(8(2)3)7-11(12)14/h5,9-10,13H,1-2,6-7H2,3-4H3/t9-,10-,12+/m0/s1
InChIKeyHMIQUWAHUGXTHJ-JBLDHEPKSA-N
XLogP2.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S)-2-ethenyl-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
The IUPAC name of (2R,3S,5S)-2-ethenyl-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one (CID 130929101) is (2R,3S,5S)-2-ethenyl-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one.
What is the SMILES notation for (2R,3S,5S)-2-ethenyl-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
The canonical SMILES for (2R,3S,5S)-2-ethenyl-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one is C=C[C@@]1(C)C(=O)C[C@@H](C(=C)C)C[C@@H]1O.
What is the InChIKey of (2R,3S,5S)-2-ethenyl-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
The InChIKey is HMIQUWAHUGXTHJ-JBLDHEPKSA-N. The full InChI is InChI=1S/C12H18O2/c1-5-12(4)10(13)6-9(8(2)3)7-11(12)14/h5,9-10,13H,1-2,6-7H2,3-4H3/t9-,10-,12+/m0/s1.
What are the key properties of (2R,3S,5S)-2-ethenyl-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
(2R,3S,5S)-2-ethenyl-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S)-2-ethenyl-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one is sourced from PubChem (CID 130929101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).