cis-(3S,5R)-3-(2-hydroxyethyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one

C12H20O2 — CID 59054917

IUPACcis-(3S,5R)-3-(2-hydroxyethyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)[C@H]1CC(=O)C(C)[C@H](CCO)C1
InChIInChI=1S/C12H20O2/c1-8(2)11-6-10(4-5-13)9(3)12(14)7-11/h9-11,13H,1,4-7H2,2-3H3/t9?,10-,11-/m1/s1
InChIKeyNJUKKLPTMXGGHK-FHZGLPGMSA-N
MW196.29 g/mol
LogP2.18
Rot. Bonds3

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

cis-(3S,5R)-3-(2-hydroxyethyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one (PubChem CID 59054917) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is cis-(3S,5R)-3-(2-hydroxyethyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(3S,5R)-3-(2-hydroxyethyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
PubChem CID59054917
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Namecis-(3S,5R)-3-(2-hydroxyethyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)[C@H]1CC(=O)C(C)[C@H](CCO)C1
InChIInChI=1S/C12H20O2/c1-8(2)11-6-10(4-5-13)9(3)12(14)7-11/h9-11,13H,1,4-7H2,2-3H3/t9?,10-,11-/m1/s1
InChIKeyNJUKKLPTMXGGHK-FHZGLPGMSA-N
XLogP2.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.18
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 cis-(3S,5R)-3-(2-hydroxyethyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
The IUPAC name of cis-(3S,5R)-3-(2-hydroxyethyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one (CID 59054917) is cis-(3S,5R)-3-(2-hydroxyethyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one.
What is the SMILES notation for cis-(3S,5R)-3-(2-hydroxyethyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
The canonical SMILES for cis-(3S,5R)-3-(2-hydroxyethyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one is C=C(C)[C@H]1CC(=O)C(C)[C@H](CCO)C1.
What is the InChIKey of cis-(3S,5R)-3-(2-hydroxyethyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
The InChIKey is NJUKKLPTMXGGHK-FHZGLPGMSA-N. The full InChI is InChI=1S/C12H20O2/c1-8(2)11-6-10(4-5-13)9(3)12(14)7-11/h9-11,13H,1,4-7H2,2-3H3/t9?,10-,11-/m1/s1.
What are the key properties of cis-(3S,5R)-3-(2-hydroxyethyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
cis-(3S,5R)-3-(2-hydroxyethyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one has a molecular weight of 196.29 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,5R)-3-(2-hydroxyethyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one is sourced from PubChem (CID 59054917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).