1,4-Dibutoxycyclohexa-2,4-diene-1-carbaldehyde

C15H24O3 — CID 88338883

IUPAC1,4-dibutoxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCCCCOC1=CCC(C=C1)(C=O)OCCCC
InChIInChI=1S/C15H24O3/c1-3-5-11-17-14-7-9-15(13-16,10-8-14)18-12-6-4-2/h7-9,13H,3-6,10-12H2,1-2H3
InChIKeyJMFPYQHKXCXKGB-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.30
Rot. Bonds9

About 1,4-Dibutoxycyclohexa-2,4-diene-1-carbaldehyde

1,4-Dibutoxycyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 88338883) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 1,4-dibutoxycyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name1,4-Dibutoxycyclohexa-2,4-diene-1-carbaldehyde
PubChem CID88338883
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name1,4-dibutoxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCCCCOC1=CCC(C=C1)(C=O)OCCCC
InChIInChI=1S/C15H24O3/c1-3-5-11-17-14-7-9-15(13-16,10-8-14)18-12-6-4-2/h7-9,13H,3-6,10-12H2,1-2H3
InChIKeyJMFPYQHKXCXKGB-UHFFFAOYSA-N
XLogP3.30
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity307

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-Dibutoxycyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 1,4-Dibutoxycyclohexa-2,4-diene-1-carbaldehyde (CID 88338883) is 1,4-dibutoxycyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 1,4-Dibutoxycyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 1,4-Dibutoxycyclohexa-2,4-diene-1-carbaldehyde is CCCCOC1=CCC(C=C1)(C=O)OCCCC.
What is the InChIKey of 1,4-Dibutoxycyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is JMFPYQHKXCXKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-3-5-11-17-14-7-9-15(13-16,10-8-14)18-12-6-4-2/h7-9,13H,3-6,10-12H2,1-2H3.
What are the key properties of 1,4-Dibutoxycyclohexa-2,4-diene-1-carbaldehyde?
1,4-Dibutoxycyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 252.35 g/mol, XLogP of 3.30, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-Dibutoxycyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 88338883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).