1-[1-acetyl-3-(diethoxymethyl)cyclohex-3-en-1-yl]ethanone

C15H24O4 — CID 90434308

IUPAC1-[1-acetyl-3-(diethoxymethyl)cyclohex-3-en-1-yl]ethanone
SMILESCCOC(OCC)C1=CCCC(C(C)=O)(C(C)=O)C1
InChIInChI=1S/C15H24O4/c1-5-18-14(19-6-2)13-8-7-9-15(10-13,11(3)16)12(4)17/h8,14H,5-7,9-10H2,1-4H3
InChIKeyRWGKZGPDDKOKMX-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.66
Rot. Bonds7

About 1-[1-acetyl-3-(diethoxymethyl)cyclohex-3-en-1-yl]ethanone

1-[1-acetyl-3-(diethoxymethyl)cyclohex-3-en-1-yl]ethanone (PubChem CID 90434308) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 1-[1-acetyl-3-(diethoxymethyl)cyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[1-acetyl-3-(diethoxymethyl)cyclohex-3-en-1-yl]ethanone
PubChem CID90434308
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name1-[1-acetyl-3-(diethoxymethyl)cyclohex-3-en-1-yl]ethanone
SMILESCCOC(OCC)C1=CCCC(C(C)=O)(C(C)=O)C1
InChIInChI=1S/C15H24O4/c1-5-18-14(19-6-2)13-8-7-9-15(10-13,11(3)16)12(4)17/h8,14H,5-7,9-10H2,1-4H3
InChIKeyRWGKZGPDDKOKMX-UHFFFAOYSA-N
XLogP2.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-acetyl-3-(diethoxymethyl)cyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[1-acetyl-3-(diethoxymethyl)cyclohex-3-en-1-yl]ethanone (CID 90434308) is 1-[1-acetyl-3-(diethoxymethyl)cyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[1-acetyl-3-(diethoxymethyl)cyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[1-acetyl-3-(diethoxymethyl)cyclohex-3-en-1-yl]ethanone is CCOC(OCC)C1=CCCC(C(C)=O)(C(C)=O)C1.
What is the InChIKey of 1-[1-acetyl-3-(diethoxymethyl)cyclohex-3-en-1-yl]ethanone?
The InChIKey is RWGKZGPDDKOKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-5-18-14(19-6-2)13-8-7-9-15(10-13,11(3)16)12(4)17/h8,14H,5-7,9-10H2,1-4H3.
What are the key properties of 1-[1-acetyl-3-(diethoxymethyl)cyclohex-3-en-1-yl]ethanone?
1-[1-acetyl-3-(diethoxymethyl)cyclohex-3-en-1-yl]ethanone has a molecular weight of 268.35 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-acetyl-3-(diethoxymethyl)cyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 90434308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).