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

C18H28O2 — CID 143832927

IUPAC2-[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxyacetaldehyde;ethane
SMILESC=C/C=C(/OCC=O)C(=C)C1=CC=CCC1.CC.CC
InChIInChI=1S/C14H16O2.2C2H6/c1-3-7-14(16-11-10-15)12(2)13-8-5-4-6-9-13;2*1-2/h3-5,7-8,10H,1-2,6,9,11H2;2*1-2H3/b14-7+;;
InChIKeyQFGMIPZYCCGXOF-MOEKMLTRSA-N
MW276.42 g/mol
LogP5.16
Rot. Bonds6

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

2-[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxyacetaldehyde;ethane (PubChem CID 143832927) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 2-[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxyacetaldehyde;ethane.

Molecular Properties

Compound Name2-[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxyacetaldehyde;ethane
PubChem CID143832927
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name2-[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxyacetaldehyde;ethane
SMILESC=C/C=C(/OCC=O)C(=C)C1=CC=CCC1.CC.CC
InChIInChI=1S/C14H16O2.2C2H6/c1-3-7-14(16-11-10-15)12(2)13-8-5-4-6-9-13;2*1-2/h3-5,7-8,10H,1-2,6,9,11H2;2*1-2H3/b14-7+;;
InChIKeyQFGMIPZYCCGXOF-MOEKMLTRSA-N
XLogP5.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.42
LogP ≤ 55.16
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

1,4-Dipentoxycyclohexa-2,4-diene-1-carbaldehyde
CID 88337669
2-(1-Cyclohexa-1,3-dien-1-ylethoxy)butanal
CID 123899341
2-[(5E,7Z)-6-methoxy-4-methylidenedodeca-5,7-dien-3-yl]oxyacetaldehyde
CID 139566951
6-pentoxy-3H-isochromene-1-carbaldehyde
CID 141005116
5,6-bis(ethenyl)-3,4-dihydro-2H-pyran-2-carbaldehyde;ethane
CID 142233534
ethane;2-[(3E,6E,8Z)-6-ethyl-5-methylidenedeca-1,3,6,8-tetraen-4-yl]oxyacetaldehyde
CID 143832921
6-pentyl-2H-pyran-2-carbaldehyde
CID 175100110
2-[(3E,6E,8Z)-6-ethyl-5-methylidenedeca-1,3,6,8-tetraen-4-yl]oxyacetaldehyde
CID 143832922
2-[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxyacetaldehyde
CID 143832928
2-(2-Methylcyclohexa-1,5-dien-1-yl)oxyacetaldehyde
CID 163265134

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;ethane?
The IUPAC name of 2-[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxyacetaldehyde;ethane (CID 143832927) is 2-[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxyacetaldehyde;ethane.
What is the SMILES notation for 2-[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxyacetaldehyde;ethane?
The canonical SMILES for 2-[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxyacetaldehyde;ethane is C=C/C=C(/OCC=O)C(=C)C1=CC=CCC1.CC.CC.
What is the InChIKey of 2-[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxyacetaldehyde;ethane?
The InChIKey is QFGMIPZYCCGXOF-MOEKMLTRSA-N. The full InChI is InChI=1S/C14H16O2.2C2H6/c1-3-7-14(16-11-10-15)12(2)13-8-5-4-6-9-13;2*1-2/h3-5,7-8,10H,1-2,6,9,11H2;2*1-2H3/b14-7+;;.
What are the key properties of 2-[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxyacetaldehyde;ethane?
2-[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxyacetaldehyde;ethane has a molecular weight of 276.42 g/mol, XLogP of 5.16, 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;ethane is sourced from PubChem (CID 143832927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).