[2-(2-ethoxyethyl)-5,5-dimethyl-3-oxo-4-propan-2-ylcyclohexen-1-yl] acetate

C17H28O4 — CID 134905811

IUPAC[2-(2-ethoxyethyl)-5,5-dimethyl-3-oxo-4-propan-2-ylcyclohexen-1-yl] acetate
SMILESCCOCCC1=C(OC(C)=O)CC(C)(C)C(C(C)C)C1=O
InChIInChI=1S/C17H28O4/c1-7-20-9-8-13-14(21-12(4)18)10-17(5,6)15(11(2)3)16(13)19/h11,15H,7-10H2,1-6H3
InChIKeyZKZPVQUNGBLABR-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.50
Rot. Bonds6

About [2-(2-ethoxyethyl)-5,5-dimethyl-3-oxo-4-propan-2-ylcyclohexen-1-yl] acetate

[2-(2-ethoxyethyl)-5,5-dimethyl-3-oxo-4-propan-2-ylcyclohexen-1-yl] acetate (PubChem CID 134905811) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is [2-(2-ethoxyethyl)-5,5-dimethyl-3-oxo-4-propan-2-ylcyclohexen-1-yl] acetate.

Molecular Properties

Compound Name[2-(2-ethoxyethyl)-5,5-dimethyl-3-oxo-4-propan-2-ylcyclohexen-1-yl] acetate
PubChem CID134905811
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name[2-(2-ethoxyethyl)-5,5-dimethyl-3-oxo-4-propan-2-ylcyclohexen-1-yl] acetate
SMILESCCOCCC1=C(OC(C)=O)CC(C)(C)C(C(C)C)C1=O
InChIInChI=1S/C17H28O4/c1-7-20-9-8-13-14(21-12(4)18)10-17(5,6)15(11(2)3)16(13)19/h11,15H,7-10H2,1-6H3
InChIKeyZKZPVQUNGBLABR-UHFFFAOYSA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Ethyl-6,6-dimethyl-3,5,6,7-tetrahydro-1-benzofuran-4(2h)-one
CID 14509549
3,6,6-Trimethyl-3,5,6,7-tetrahydro-1-benzo-furan-4(2h)-one
CID 15618904
[2-(2-Ethoxyethyl)-5,5-dimethyl-3-oxo-4-propylcyclohexen-1-yl] acetate
CID 134905599
[2-(2-Ethoxyethyl)-4,5,5-trimethyl-3-oxocyclohexen-1-yl] acetate
CID 134975686
Ethyl 3-(2-methoxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propanoate
CID 135041521
Methyl 3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthene-9-carboxylate
CID 168306627
4-(2,5,6,6-Tetramethyl-3-oxocyclohex-1-en-1-yl)butan-2-yl acetate
CID 53439780
Tert-butyl 3-[5-(2-methoxyethyl)-2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoate
CID 17901451
[2,4-Dimethyl-5-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentyl] acetate
CID 130269110
3,3,5-Trimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one
CID 162688491
5-Ethyl-3,3-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one
CID 162688493
6,6-Dimethyl-3-(2-methylpropoxy)-2-propan-2-ylcyclohex-2-en-1-one
CID 162724320

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyethyl)-5,5-dimethyl-3-oxo-4-propan-2-ylcyclohexen-1-yl] acetate?
The IUPAC name of [2-(2-ethoxyethyl)-5,5-dimethyl-3-oxo-4-propan-2-ylcyclohexen-1-yl] acetate (CID 134905811) is [2-(2-ethoxyethyl)-5,5-dimethyl-3-oxo-4-propan-2-ylcyclohexen-1-yl] acetate.
What is the SMILES notation for [2-(2-ethoxyethyl)-5,5-dimethyl-3-oxo-4-propan-2-ylcyclohexen-1-yl] acetate?
The canonical SMILES for [2-(2-ethoxyethyl)-5,5-dimethyl-3-oxo-4-propan-2-ylcyclohexen-1-yl] acetate is CCOCCC1=C(OC(C)=O)CC(C)(C)C(C(C)C)C1=O.
What is the InChIKey of [2-(2-ethoxyethyl)-5,5-dimethyl-3-oxo-4-propan-2-ylcyclohexen-1-yl] acetate?
The InChIKey is ZKZPVQUNGBLABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-7-20-9-8-13-14(21-12(4)18)10-17(5,6)15(11(2)3)16(13)19/h11,15H,7-10H2,1-6H3.
What are the key properties of [2-(2-ethoxyethyl)-5,5-dimethyl-3-oxo-4-propan-2-ylcyclohexen-1-yl] acetate?
[2-(2-ethoxyethyl)-5,5-dimethyl-3-oxo-4-propan-2-ylcyclohexen-1-yl] acetate has a molecular weight of 296.41 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyethyl)-5,5-dimethyl-3-oxo-4-propan-2-ylcyclohexen-1-yl] acetate is sourced from PubChem (CID 134905811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).