2-[(E)-3-ethoxyprop-2-enyl]-2-methylcyclohexane-1,3-dione

C12H18O3 — CID 13218031

IUPAC2-[(E)-3-ethoxyprop-2-enyl]-2-methylcyclohexane-1,3-dione
SMILESCCO/C=C/CC1(C)C(=O)CCCC1=O
InChIInChI=1S/C12H18O3/c1-3-15-9-5-8-12(2)10(13)6-4-7-11(12)14/h5,9H,3-4,6-8H2,1-2H3/b9-5+
InChIKeyCECVTPKZGHFUAC-WEVVVXLNSA-N
MW210.27 g/mol
LogP2.26
Rot. Bonds4

About 2-[(E)-3-ethoxyprop-2-enyl]-2-methylcyclohexane-1,3-dione

2-[(E)-3-ethoxyprop-2-enyl]-2-methylcyclohexane-1,3-dione (PubChem CID 13218031) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-[(E)-3-ethoxyprop-2-enyl]-2-methylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(E)-3-ethoxyprop-2-enyl]-2-methylcyclohexane-1,3-dione
PubChem CID13218031
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-[(E)-3-ethoxyprop-2-enyl]-2-methylcyclohexane-1,3-dione
SMILESCCO/C=C/CC1(C)C(=O)CCCC1=O
InChIInChI=1S/C12H18O3/c1-3-15-9-5-8-12(2)10(13)6-4-7-11(12)14/h5,9H,3-4,6-8H2,1-2H3/b9-5+
InChIKeyCECVTPKZGHFUAC-WEVVVXLNSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,2-Diallylcyclohexan-1,3-dione
CID 11008759
5,5-Dimethyl-2,2-bis(prop-2-enyl)cyclohexane-1,3-dione
CID 11138651
1,3-Cyclohexanedione, 2-methyl-2-(2-propenyl)-
CID 11789577
5,5-Dimethyl-4-(prop-2-en-1-yl)cyclohexane-1,3-dione
CID 13614744
5,5-Dimethyl-2-prop-2-enylcyclohexane-1,3-dione
CID 315934
2,5,5-Trimethyl-2-prop-2-enylcyclohexane-1,3-dione
CID 121015512
5-Isopropenyloxymethylene-3,3-dimethyl-cyclohexanone
CID 606492
Cyclohexanone, 2-acetyl-2-(2-propenyl)-
CID 12120784
(E)-10-methoxy-7,7-dimethyldec-9-en-5-one
CID 12757741
5,5-Dimethyl-2-(undec-10-enoyl)cyclohexane-1,3-dione
CID 25155072
2-(3-Oxobutyl)-2-prop-2-enylcyclohexane-1,3-dione
CID 71524529
2,2,4,4,6,6-Hexakis(prop-2-enyl)cyclohexane-1,3,5-trione
CID 86118759

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-ethoxyprop-2-enyl]-2-methylcyclohexane-1,3-dione?
The IUPAC name of 2-[(E)-3-ethoxyprop-2-enyl]-2-methylcyclohexane-1,3-dione (CID 13218031) is 2-[(E)-3-ethoxyprop-2-enyl]-2-methylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[(E)-3-ethoxyprop-2-enyl]-2-methylcyclohexane-1,3-dione?
The canonical SMILES for 2-[(E)-3-ethoxyprop-2-enyl]-2-methylcyclohexane-1,3-dione is CCO/C=C/CC1(C)C(=O)CCCC1=O.
What is the InChIKey of 2-[(E)-3-ethoxyprop-2-enyl]-2-methylcyclohexane-1,3-dione?
The InChIKey is CECVTPKZGHFUAC-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-15-9-5-8-12(2)10(13)6-4-7-11(12)14/h5,9H,3-4,6-8H2,1-2H3/b9-5+.
What are the key properties of 2-[(E)-3-ethoxyprop-2-enyl]-2-methylcyclohexane-1,3-dione?
2-[(E)-3-ethoxyprop-2-enyl]-2-methylcyclohexane-1,3-dione has a molecular weight of 210.27 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-ethoxyprop-2-enyl]-2-methylcyclohexane-1,3-dione is sourced from PubChem (CID 13218031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).