(6S)-6-methyl-3-(2-methylpropoxy)-6-prop-2-enylcyclohex-2-en-1-one

C14H22O2 — CID 122368403

IUPAC(6S)-6-methyl-3-(2-methylpropoxy)-6-prop-2-enylcyclohex-2-en-1-one
SMILESC=CC[C@]1(C)CCC(OCC(C)C)=CC1=O
InChIInChI=1S/C14H22O2/c1-5-7-14(4)8-6-12(9-13(14)15)16-10-11(2)3/h5,9,11H,1,6-8,10H2,2-4H3/t14-/m1/s1
InChIKeyDINBLAFXUBTCNY-CQSZACIVSA-N
MW222.33 g/mol
LogP3.49
Rot. Bonds5

About (6S)-6-methyl-3-(2-methylpropoxy)-6-prop-2-enylcyclohex-2-en-1-one

(6S)-6-methyl-3-(2-methylpropoxy)-6-prop-2-enylcyclohex-2-en-1-one (PubChem CID 122368403) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (6S)-6-methyl-3-(2-methylpropoxy)-6-prop-2-enylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(6S)-6-methyl-3-(2-methylpropoxy)-6-prop-2-enylcyclohex-2-en-1-one
PubChem CID122368403
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(6S)-6-methyl-3-(2-methylpropoxy)-6-prop-2-enylcyclohex-2-en-1-one
SMILESC=CC[C@]1(C)CCC(OCC(C)C)=CC1=O
InChIInChI=1S/C14H22O2/c1-5-7-14(4)8-6-12(9-13(14)15)16-10-11(2)3/h5,9,11H,1,6-8,10H2,2-4H3/t14-/m1/s1
InChIKeyDINBLAFXUBTCNY-CQSZACIVSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Cyclohexen-1-one, 3-ethoxy-5,5-dimethyl-
CID 138710
Ethanone, 1-(4-methoxy-2,2,6,6-tetramethyl-3-cyclohexen-1-yl)-
CID 86027
(5,5-Dimethyl-3-oxocyclohexen-1-yl) cyclopropanecarboxylate
CID 44312793
3-Isobutoxycyclohex-2-en-1-one
CID 89991
3-Ethoxy-6-(prop-2-yn-1-yl)cyclohex-2-en-1-one
CID 90205364
Ethanone, 1-(2,2,6,6-tetramethyl-4-(3-methylbutoxy)-3-cyclohexen-1-yl)-
CID 86029
2-Cyclohexen-1-one, 3-methoxy-5,5-dimethyl-
CID 138318
6-(2-Butynyl)-3-ethoxy-2-cyclohexen-1-one
CID 361356
3-Butoxycyclohex-2-en-1-one
CID 85454
3-Oxaspiro[5.5]undec-9-en-8-one
CID 57023690
2-Cyclohexen-1-one, 5,5-dimethyl-3-(2-methylpropoxy)-
CID 558764
2-Cyclohexen-1-one, 3-ethoxy-5-methyl-
CID 10855691

Frequently Asked Questions

What is the IUPAC name of (6S)-6-methyl-3-(2-methylpropoxy)-6-prop-2-enylcyclohex-2-en-1-one?
The IUPAC name of (6S)-6-methyl-3-(2-methylpropoxy)-6-prop-2-enylcyclohex-2-en-1-one (CID 122368403) is (6S)-6-methyl-3-(2-methylpropoxy)-6-prop-2-enylcyclohex-2-en-1-one.
What is the SMILES notation for (6S)-6-methyl-3-(2-methylpropoxy)-6-prop-2-enylcyclohex-2-en-1-one?
The canonical SMILES for (6S)-6-methyl-3-(2-methylpropoxy)-6-prop-2-enylcyclohex-2-en-1-one is C=CC[C@]1(C)CCC(OCC(C)C)=CC1=O.
What is the InChIKey of (6S)-6-methyl-3-(2-methylpropoxy)-6-prop-2-enylcyclohex-2-en-1-one?
The InChIKey is DINBLAFXUBTCNY-CQSZACIVSA-N. The full InChI is InChI=1S/C14H22O2/c1-5-7-14(4)8-6-12(9-13(14)15)16-10-11(2)3/h5,9,11H,1,6-8,10H2,2-4H3/t14-/m1/s1.
What are the key properties of (6S)-6-methyl-3-(2-methylpropoxy)-6-prop-2-enylcyclohex-2-en-1-one?
(6S)-6-methyl-3-(2-methylpropoxy)-6-prop-2-enylcyclohex-2-en-1-one has a molecular weight of 222.33 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methyl-3-(2-methylpropoxy)-6-prop-2-enylcyclohex-2-en-1-one is sourced from PubChem (CID 122368403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).