(2S,3R,5R)-2,3-dimethyl-2-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexan-1-one

C14H22O2 — CID 11127887

IUPAC(2S,3R,5R)-2,3-dimethyl-2-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)[C@H]1CC(=O)[C@@](C)(CC(C)=O)[C@H](C)C1
InChIInChI=1S/C14H22O2/c1-9(2)12-6-10(3)14(5,8-11(4)15)13(16)7-12/h10,12H,1,6-8H2,2-5H3/t10-,12-,14+/m1/s1
InChIKeyHJIVMEWFRDWQPI-QKCSRTOESA-N
MW222.33 g/mol
LogP3.16
Rot. Bonds3

About (2S,3R,5R)-2,3-dimethyl-2-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexan-1-one

(2S,3R,5R)-2,3-dimethyl-2-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexan-1-one (PubChem CID 11127887) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (2S,3R,5R)-2,3-dimethyl-2-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name(2S,3R,5R)-2,3-dimethyl-2-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexan-1-one
PubChem CID11127887
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(2S,3R,5R)-2,3-dimethyl-2-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)[C@H]1CC(=O)[C@@](C)(CC(C)=O)[C@H](C)C1
InChIInChI=1S/C14H22O2/c1-9(2)12-6-10(3)14(5,8-11(4)15)13(16)7-12/h10,12H,1,6-8H2,2-5H3/t10-,12-,14+/m1/s1
InChIKeyHJIVMEWFRDWQPI-QKCSRTOESA-N
XLogP3.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.16
H-Bond Donors ≤ 50
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 (2S,3R,5R)-2,3-dimethyl-2-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexan-1-one?
The IUPAC name of (2S,3R,5R)-2,3-dimethyl-2-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexan-1-one (CID 11127887) is (2S,3R,5R)-2,3-dimethyl-2-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexan-1-one.
What is the SMILES notation for (2S,3R,5R)-2,3-dimethyl-2-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexan-1-one?
The canonical SMILES for (2S,3R,5R)-2,3-dimethyl-2-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexan-1-one is C=C(C)[C@H]1CC(=O)[C@@](C)(CC(C)=O)[C@H](C)C1.
What is the InChIKey of (2S,3R,5R)-2,3-dimethyl-2-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexan-1-one?
The InChIKey is HJIVMEWFRDWQPI-QKCSRTOESA-N. The full InChI is InChI=1S/C14H22O2/c1-9(2)12-6-10(3)14(5,8-11(4)15)13(16)7-12/h10,12H,1,6-8H2,2-5H3/t10-,12-,14+/m1/s1.
What are the key properties of (2S,3R,5R)-2,3-dimethyl-2-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexan-1-one?
(2S,3R,5R)-2,3-dimethyl-2-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexan-1-one has a molecular weight of 222.33 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R)-2,3-dimethyl-2-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexan-1-one is sourced from PubChem (CID 11127887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).