2-[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxyacetaldehyde

C14H16O2 — CID 143832928

IUPAC2-[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxyacetaldehyde
SMILESC=C/C=C(/OCC=O)C(=C)C1=CC=CCC1
InChIInChI=1S/C14H16O2/c1-3-7-14(16-11-10-15)12(2)13-8-5-4-6-9-13/h3-5,7-8,10H,1-2,6,9,11H2/b14-7+
InChIKeyKXWQIMFGQUQYPV-VGOFMYFVSA-N
MW216.28 g/mol
LogP3.10
Rot. Bonds6

About 2-[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxyacetaldehyde

2-[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxyacetaldehyde (PubChem CID 143832928) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxyacetaldehyde.

Molecular Properties

Compound Name2-[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxyacetaldehyde
PubChem CID143832928
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name2-[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxyacetaldehyde
SMILESC=C/C=C(/OCC=O)C(=C)C1=CC=CCC1
InChIInChI=1S/C14H16O2/c1-3-7-14(16-11-10-15)12(2)13-8-5-4-6-9-13/h3-5,7-8,10H,1-2,6,9,11H2/b14-7+
InChIKeyKXWQIMFGQUQYPV-VGOFMYFVSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[(3E)-hepta-1,3-dien-4-yl]cyclohexa-1,3-diene
CID 142474101
amino cyclohexa-1,3-diene-1-carboxylate
CID 163575650
1-buta-1,3-dien-2-ylcyclohexa-1,3-diene;ethene;methane
CID 156747017
1-buta-1,3-dien-2-ylcyclohexa-1,3-diene;ethane;prop-1-ene
CID 143157763
(1Z)-3-cyclohexa-1,3-dien-1-yl-1-iodobuta-1,3-dien-1-amine
CID 166738369
cyclohexa-1,3-diene-1-carboxylic acid;iron;hydrochloride
CID 67301539
1-[(5E)-5-[(Z)-prop-1-enyl]octa-5,7-dien-4-yl]cyclohexa-1,3-diene
CID 143745692
benzyl cyclohexa-1,3-diene-1-carboxylate
CID 53440373
1,1,1,3-tetrafluoropropan-2-yl cyclohexa-1,3-diene-1-carboxylate
CID 162592283
(2E)-3-cyclohexa-1,3-dien-1-yl-1-phenylpenta-2,4-dien-1-amine
CID 142504385
CID 163262165
CID 163262165
1-cyclohexa-1,3-dien-1-ylethanone;N-methylmethanamine
CID 143915057

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxyacetaldehyde?
The IUPAC name of 2-[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxyacetaldehyde (CID 143832928) is 2-[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxyacetaldehyde.
What is the SMILES notation for 2-[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxyacetaldehyde?
The canonical SMILES for 2-[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxyacetaldehyde is C=C/C=C(/OCC=O)C(=C)C1=CC=CCC1.
What is the InChIKey of 2-[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxyacetaldehyde?
The InChIKey is KXWQIMFGQUQYPV-VGOFMYFVSA-N. The full InChI is InChI=1S/C14H16O2/c1-3-7-14(16-11-10-15)12(2)13-8-5-4-6-9-13/h3-5,7-8,10H,1-2,6,9,11H2/b14-7+.
What are the key properties of 2-[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxyacetaldehyde?
2-[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxyacetaldehyde has a molecular weight of 216.28 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxyacetaldehyde is sourced from PubChem (CID 143832928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).