(6S)-3-methoxy-2,6-dimethyl-6-prop-2-enylcyclohex-2-en-1-one

C12H18O2 — CID 162416913

IUPAC(6S)-3-methoxy-2,6-dimethyl-6-prop-2-enylcyclohex-2-en-1-one
SMILESC=CC[C@]1(C)CCC(OC)=C(C)C1=O
InChIInChI=1S/C12H18O2/c1-5-7-12(3)8-6-10(14-4)9(2)11(12)13/h5H,1,6-8H2,2-4H3/t12-/m1/s1
InChIKeyCKHJKHPDTNKPDP-GFCCVEGCSA-N
MW194.27 g/mol
LogP2.85
Rot. Bonds3

About (6S)-3-methoxy-2,6-dimethyl-6-prop-2-enylcyclohex-2-en-1-one

(6S)-3-methoxy-2,6-dimethyl-6-prop-2-enylcyclohex-2-en-1-one (PubChem CID 162416913) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (6S)-3-methoxy-2,6-dimethyl-6-prop-2-enylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(6S)-3-methoxy-2,6-dimethyl-6-prop-2-enylcyclohex-2-en-1-one
PubChem CID162416913
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(6S)-3-methoxy-2,6-dimethyl-6-prop-2-enylcyclohex-2-en-1-one
SMILESC=CC[C@]1(C)CCC(OC)=C(C)C1=O
InChIInChI=1S/C12H18O2/c1-5-7-12(3)8-6-10(14-4)9(2)11(12)13/h5H,1,6-8H2,2-4H3/t12-/m1/s1
InChIKeyCKHJKHPDTNKPDP-GFCCVEGCSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-Cyclohexen-1-one, 3-ethoxy-5,5-dimethyl-
CID 138710
Agglomerone
CID 15800948
2-Cyclohexen-1-one, 3-methoxy-5,5-dimethyl-
CID 138318
(2R)-5-methoxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione
CID 162987410
2-Cyclohexen-1-one, 5,5-dimethyl-3-(2-methylpropoxy)-
CID 558764
2-Cyclohexen-1-one, 2,6,6-trimethyl-3-(2-methylpropoxy)-
CID 10921765
2-Acetyl-5,5-dimethyl-3-methoxy-2-cyclohexene-1-one
CID 12768999
6-Butyl-3-methoxy-2-cyclohexen-1-one
CID 580988
5-(2-Methoxyethyl)-6,6-dimethylcyclohex-2-enone
CID 21580131
3-(1',2'-Epoxypropyloxy)-5,5-dimethyl-cyclohex-2-en-1-one
CID 12454356
3-Methoxy-5-methylcyclohex-2-en-1-one
CID 12641265
3-Butoxy-5,5-dimethylcyclohex-2-en-1-one
CID 14744248

Frequently Asked Questions

What is the IUPAC name of (6S)-3-methoxy-2,6-dimethyl-6-prop-2-enylcyclohex-2-en-1-one?
The IUPAC name of (6S)-3-methoxy-2,6-dimethyl-6-prop-2-enylcyclohex-2-en-1-one (CID 162416913) is (6S)-3-methoxy-2,6-dimethyl-6-prop-2-enylcyclohex-2-en-1-one.
What is the SMILES notation for (6S)-3-methoxy-2,6-dimethyl-6-prop-2-enylcyclohex-2-en-1-one?
The canonical SMILES for (6S)-3-methoxy-2,6-dimethyl-6-prop-2-enylcyclohex-2-en-1-one is C=CC[C@]1(C)CCC(OC)=C(C)C1=O.
What is the InChIKey of (6S)-3-methoxy-2,6-dimethyl-6-prop-2-enylcyclohex-2-en-1-one?
The InChIKey is CKHJKHPDTNKPDP-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H18O2/c1-5-7-12(3)8-6-10(14-4)9(2)11(12)13/h5H,1,6-8H2,2-4H3/t12-/m1/s1.
What are the key properties of (6S)-3-methoxy-2,6-dimethyl-6-prop-2-enylcyclohex-2-en-1-one?
(6S)-3-methoxy-2,6-dimethyl-6-prop-2-enylcyclohex-2-en-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-methoxy-2,6-dimethyl-6-prop-2-enylcyclohex-2-en-1-one is sourced from PubChem (CID 162416913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).