[2-(2-ethoxyethyl)-4,5,5-trimethyl-3-oxocyclohexen-1-yl] acetate

C15H24O4 — CID 134975686

IUPAC[2-(2-ethoxyethyl)-4,5,5-trimethyl-3-oxocyclohexen-1-yl] acetate
SMILESCCOCCC1=C(OC(C)=O)CC(C)(C)C(C)C1=O
InChIInChI=1S/C15H24O4/c1-6-18-8-7-12-13(19-11(3)16)9-15(4,5)10(2)14(12)17/h10H,6-9H2,1-5H3
InChIKeySABULHGHNXMCAE-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.87
Rot. Bonds5

About [2-(2-ethoxyethyl)-4,5,5-trimethyl-3-oxocyclohexen-1-yl] acetate

[2-(2-ethoxyethyl)-4,5,5-trimethyl-3-oxocyclohexen-1-yl] acetate (PubChem CID 134975686) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is [2-(2-ethoxyethyl)-4,5,5-trimethyl-3-oxocyclohexen-1-yl] acetate.

Molecular Properties

Compound Name[2-(2-ethoxyethyl)-4,5,5-trimethyl-3-oxocyclohexen-1-yl] acetate
PubChem CID134975686
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name[2-(2-ethoxyethyl)-4,5,5-trimethyl-3-oxocyclohexen-1-yl] acetate
SMILESCCOCCC1=C(OC(C)=O)CC(C)(C)C(C)C1=O
InChIInChI=1S/C15H24O4/c1-6-18-8-7-12-13(19-11(3)16)9-15(4,5)10(2)14(12)17/h10H,6-9H2,1-5H3
InChIKeySABULHGHNXMCAE-UHFFFAOYSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.87
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

2-(2,6,6-Trimethyl-5-oxocyclohexen-1-yl)ethyl acetate
CID 10911196
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)-5,5-dimethyl-3-oxo-4-propan-2-ylcyclohexen-1-yl] acetate
CID 134905811
Ethyl 3-(2-methoxy-4-methyl-6-oxocyclohexen-1-yl)propanoate
CID 135041487
Ethyl 3-(2-methoxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propanoate
CID 135041521
Ethyl 2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)acetate
CID 21669388
4-(2,5,6,6-Tetramethyl-3-oxocyclohex-1-en-1-yl)butan-2-yl acetate
CID 53439780
3,3,6,6-tetramethyl-5,7-dihydro-2H-1-benzofuran-4-one
CID 14509537
3-(2,6,6-Trimethyl-3-oxocyclohexen-1-yl)propyl acetate
CID 156666493
3,3,4,4,6-Pentamethyl-2,6,7,8-tetrahydrochromen-5-one
CID 162688490

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyethyl)-4,5,5-trimethyl-3-oxocyclohexen-1-yl] acetate?
The IUPAC name of [2-(2-ethoxyethyl)-4,5,5-trimethyl-3-oxocyclohexen-1-yl] acetate (CID 134975686) is [2-(2-ethoxyethyl)-4,5,5-trimethyl-3-oxocyclohexen-1-yl] acetate.
What is the SMILES notation for [2-(2-ethoxyethyl)-4,5,5-trimethyl-3-oxocyclohexen-1-yl] acetate?
The canonical SMILES for [2-(2-ethoxyethyl)-4,5,5-trimethyl-3-oxocyclohexen-1-yl] acetate is CCOCCC1=C(OC(C)=O)CC(C)(C)C(C)C1=O.
What is the InChIKey of [2-(2-ethoxyethyl)-4,5,5-trimethyl-3-oxocyclohexen-1-yl] acetate?
The InChIKey is SABULHGHNXMCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-6-18-8-7-12-13(19-11(3)16)9-15(4,5)10(2)14(12)17/h10H,6-9H2,1-5H3.
What are the key properties of [2-(2-ethoxyethyl)-4,5,5-trimethyl-3-oxocyclohexen-1-yl] acetate?
[2-(2-ethoxyethyl)-4,5,5-trimethyl-3-oxocyclohexen-1-yl] acetate has a molecular weight of 268.35 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyethyl)-4,5,5-trimethyl-3-oxocyclohexen-1-yl] acetate is sourced from PubChem (CID 134975686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).