3-(2-ethoxyprop-2-enyl)-3,5,5-trimethylcyclohexan-1-one

C14H24O2 — CID 141089272

IUPAC3-(2-ethoxyprop-2-enyl)-3,5,5-trimethylcyclohexan-1-one
SMILESC=C(CC1(C)CC(=O)CC(C)(C)C1)OCC
InChIInChI=1S/C14H24O2/c1-6-16-11(2)7-14(5)9-12(15)8-13(3,4)10-14/h2,6-10H2,1,3-5H3
InChIKeyTUTPJAJEAQYNAS-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.71
Rot. Bonds4

About 3-(2-ethoxyprop-2-enyl)-3,5,5-trimethylcyclohexan-1-one

3-(2-ethoxyprop-2-enyl)-3,5,5-trimethylcyclohexan-1-one (PubChem CID 141089272) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 3-(2-ethoxyprop-2-enyl)-3,5,5-trimethylcyclohexan-1-one.

Molecular Properties

Compound Name3-(2-ethoxyprop-2-enyl)-3,5,5-trimethylcyclohexan-1-one
PubChem CID141089272
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name3-(2-ethoxyprop-2-enyl)-3,5,5-trimethylcyclohexan-1-one
SMILESC=C(CC1(C)CC(=O)CC(C)(C)C1)OCC
InChIInChI=1S/C14H24O2/c1-6-16-11(2)7-14(5)9-12(15)8-13(3,4)10-14/h2,6-10H2,1,3-5H3
InChIKeyTUTPJAJEAQYNAS-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(1-Ethoxyvinyl)-3,3,5,5-tetramethylcyclohexanone
CID 118292
5-(1-Methoxyvinyl)-3,3-dimethylcyclohexanone
CID 24972428
2-(2-Ethoxy-2-propenyl)-2-methylcyclohexanone
CID 24977073
4-(1-Ethoxyethenyl)-2,2,3,3-tetramethylcyclohexan-1-one
CID 23079630
2-(1-Ethoxyethenyl)-3,3,5,5-tetramethylcyclohexan-1-one
CID 23335055
4-(1-Ethoxyethenyl)-1-methylcyclohexane-1-carbaldehyde
CID 59613126
9-(1-Methoxyethenyl)spiro[4.5]decan-10-one
CID 67991708
2-(1-Ethoxyethenyl)-2,3,3,4-tetramethylcyclohexan-1-one
CID 68569907
2-Acetyl-4-(1-ethoxyethenyl)-3,3,5,5-tetramethylcyclohexan-1-one
CID 91393693
4-(1-Ethoxyethenyl)-2,2,6,6-tetramethylcyclohexan-1-one
CID 91505396
2-(1-Ethoxyethenyl)-4,4,5,5-tetramethylcyclohexan-1-one
CID 117721568
4-(1-Ethoxyethenyl)-5-methylidene-3,3-dipropylcyclohexan-1-one
CID 139425402

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyprop-2-enyl)-3,5,5-trimethylcyclohexan-1-one?
The IUPAC name of 3-(2-ethoxyprop-2-enyl)-3,5,5-trimethylcyclohexan-1-one (CID 141089272) is 3-(2-ethoxyprop-2-enyl)-3,5,5-trimethylcyclohexan-1-one.
What is the SMILES notation for 3-(2-ethoxyprop-2-enyl)-3,5,5-trimethylcyclohexan-1-one?
The canonical SMILES for 3-(2-ethoxyprop-2-enyl)-3,5,5-trimethylcyclohexan-1-one is C=C(CC1(C)CC(=O)CC(C)(C)C1)OCC.
What is the InChIKey of 3-(2-ethoxyprop-2-enyl)-3,5,5-trimethylcyclohexan-1-one?
The InChIKey is TUTPJAJEAQYNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-6-16-11(2)7-14(5)9-12(15)8-13(3,4)10-14/h2,6-10H2,1,3-5H3.
What are the key properties of 3-(2-ethoxyprop-2-enyl)-3,5,5-trimethylcyclohexan-1-one?
3-(2-ethoxyprop-2-enyl)-3,5,5-trimethylcyclohexan-1-one has a molecular weight of 224.34 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyprop-2-enyl)-3,5,5-trimethylcyclohexan-1-one is sourced from PubChem (CID 141089272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).