1-(4,6-dibutoxy-3-tert-butylcyclohexa-1,3-dien-1-yl)ethanone

C20H34O3 — CID 70862946

IUPAC1-(4,6-dibutoxy-3-tert-butylcyclohexa-1,3-dien-1-yl)ethanone
SMILESCCCCOC1=C(C(C)(C)C)C=C(C(C)=O)C(OCCCC)C1
InChIInChI=1S/C20H34O3/c1-7-9-11-22-18-14-19(23-12-10-8-2)17(20(4,5)6)13-16(18)15(3)21/h13,18H,7-12,14H2,1-6H3
InChIKeyCRKVKZCLDXSYAI-UHFFFAOYSA-N
MW322.49 g/mol
LogP5.21
Rot. Bonds9

About 1-(4,6-dibutoxy-3-tert-butylcyclohexa-1,3-dien-1-yl)ethanone

1-(4,6-dibutoxy-3-tert-butylcyclohexa-1,3-dien-1-yl)ethanone (PubChem CID 70862946) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 1-(4,6-dibutoxy-3-tert-butylcyclohexa-1,3-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(4,6-dibutoxy-3-tert-butylcyclohexa-1,3-dien-1-yl)ethanone
PubChem CID70862946
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name1-(4,6-dibutoxy-3-tert-butylcyclohexa-1,3-dien-1-yl)ethanone
SMILESCCCCOC1=C(C(C)(C)C)C=C(C(C)=O)C(OCCCC)C1
InChIInChI=1S/C20H34O3/c1-7-9-11-22-18-14-19(23-12-10-8-2)17(20(4,5)6)13-16(18)15(3)21/h13,18H,7-12,14H2,1-6H3
InChIKeyCRKVKZCLDXSYAI-UHFFFAOYSA-N
XLogP5.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.49
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dibutoxy-3-tert-butylcyclohexa-1,3-dien-1-yl)ethanone?
The IUPAC name of 1-(4,6-dibutoxy-3-tert-butylcyclohexa-1,3-dien-1-yl)ethanone (CID 70862946) is 1-(4,6-dibutoxy-3-tert-butylcyclohexa-1,3-dien-1-yl)ethanone.
What is the SMILES notation for 1-(4,6-dibutoxy-3-tert-butylcyclohexa-1,3-dien-1-yl)ethanone?
The canonical SMILES for 1-(4,6-dibutoxy-3-tert-butylcyclohexa-1,3-dien-1-yl)ethanone is CCCCOC1=C(C(C)(C)C)C=C(C(C)=O)C(OCCCC)C1.
What is the InChIKey of 1-(4,6-dibutoxy-3-tert-butylcyclohexa-1,3-dien-1-yl)ethanone?
The InChIKey is CRKVKZCLDXSYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3/c1-7-9-11-22-18-14-19(23-12-10-8-2)17(20(4,5)6)13-16(18)15(3)21/h13,18H,7-12,14H2,1-6H3.
What are the key properties of 1-(4,6-dibutoxy-3-tert-butylcyclohexa-1,3-dien-1-yl)ethanone?
1-(4,6-dibutoxy-3-tert-butylcyclohexa-1,3-dien-1-yl)ethanone has a molecular weight of 322.49 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dibutoxy-3-tert-butylcyclohexa-1,3-dien-1-yl)ethanone is sourced from PubChem (CID 70862946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).