trans-(3S,6R)-2-hydroxy-6-methyl-3-prop-1-en-2-ylcyclohexan-1-one

C10H16O2 — CID 131971939

IUPACtrans-(3S,6R)-2-hydroxy-6-methyl-3-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)[C@@H]1CC[C@@H](C)C(=O)C1O
InChIInChI=1S/C10H16O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h7-8,10,12H,1,4-5H2,2-3H3/t7-,8+,10?/m1/s1
InChIKeyWDEGSKMFVKHQRO-HHCGNCNQSA-N
MW168.24 g/mol
LogP1.54
Rot. Bonds1

About trans-(3S,6R)-2-hydroxy-6-methyl-3-prop-1-en-2-ylcyclohexan-1-one

trans-(3S,6R)-2-hydroxy-6-methyl-3-prop-1-en-2-ylcyclohexan-1-one (PubChem CID 131971939) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is trans-(3S,6R)-2-hydroxy-6-methyl-3-prop-1-en-2-ylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3S,6R)-2-hydroxy-6-methyl-3-prop-1-en-2-ylcyclohexan-1-one
PubChem CID131971939
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Nametrans-(3S,6R)-2-hydroxy-6-methyl-3-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)[C@@H]1CC[C@@H](C)C(=O)C1O
InChIInChI=1S/C10H16O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h7-8,10,12H,1,4-5H2,2-3H3/t7-,8+,10?/m1/s1
InChIKeyWDEGSKMFVKHQRO-HHCGNCNQSA-N
XLogP1.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.54
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

(2R,3R,4aR,5S,8aS)-2-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 58587153
2-Hydroxy-4-isopropenylcyclohexanecarboxylic acid
CID 11966229
(1S,3R,8R,8aS)-1-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-3,4,6,7,8,8a-hexahydro-1H-naphthalen-2-one
CID 10585783
(2R,4S,5R)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one
CID 24862655
(2S,4S,5S)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one
CID 163074360
3-Hydroxy-2-methyl-5-(prop-1-en-2-yl)cyclohexanone
CID 13215568
(2R,3R,4aR,5S,8aS)-2-Hydroxy-4a,5-dimethyl-3-(prop-1-en-2-yl)octahydronaphthalen-1(2H)-one
CID 75953512
2,6-Dihydroxy-5-methyl-2-prop-1-en-2-ylcyclohexan-1-one
CID 129266051
(5S)-2,3-dihydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 53235830
10-Hydroxydihydrocarvone
CID 129716292
(2R,3S,5S)-2-ethenyl-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 130929101
1-[(1R,2R,3R)-2-ethenyl-3-hydroxycyclohexyl]ethanone
CID 134980975

Frequently Asked Questions

What is the IUPAC name of trans-(3S,6R)-2-hydroxy-6-methyl-3-prop-1-en-2-ylcyclohexan-1-one?
The IUPAC name of trans-(3S,6R)-2-hydroxy-6-methyl-3-prop-1-en-2-ylcyclohexan-1-one (CID 131971939) is trans-(3S,6R)-2-hydroxy-6-methyl-3-prop-1-en-2-ylcyclohexan-1-one.
What is the SMILES notation for trans-(3S,6R)-2-hydroxy-6-methyl-3-prop-1-en-2-ylcyclohexan-1-one?
The canonical SMILES for trans-(3S,6R)-2-hydroxy-6-methyl-3-prop-1-en-2-ylcyclohexan-1-one is C=C(C)[C@@H]1CC[C@@H](C)C(=O)C1O.
What is the InChIKey of trans-(3S,6R)-2-hydroxy-6-methyl-3-prop-1-en-2-ylcyclohexan-1-one?
The InChIKey is WDEGSKMFVKHQRO-HHCGNCNQSA-N. The full InChI is InChI=1S/C10H16O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h7-8,10,12H,1,4-5H2,2-3H3/t7-,8+,10?/m1/s1.
What are the key properties of trans-(3S,6R)-2-hydroxy-6-methyl-3-prop-1-en-2-ylcyclohexan-1-one?
trans-(3S,6R)-2-hydroxy-6-methyl-3-prop-1-en-2-ylcyclohexan-1-one has a molecular weight of 168.24 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,6R)-2-hydroxy-6-methyl-3-prop-1-en-2-ylcyclohexan-1-one is sourced from PubChem (CID 131971939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).