2-[(2E,4Z,5E)-4-ethylidenenona-2,5,8-trien-3-yl]oxypentanal

C16H24O2 — CID 142024411

IUPAC2-[(2E,4Z,5E)-4-ethylidenenona-2,5,8-trien-3-yl]oxypentanal
SMILESC=CC/C=C/C(=C/C)/C(=C\C)OC(C=O)CCC
InChIInChI=1S/C16H24O2/c1-5-9-10-12-14(7-3)16(8-4)18-15(13-17)11-6-2/h5,7-8,10,12-13,15H,1,6,9,11H2,2-4H3/b12-10+,14-7-,16-8+
InChIKeyKKEMURGSJNHYNE-GQXPIQSRSA-N
MW248.37 g/mol
LogP4.35
Rot. Bonds9

About 2-[(2E,4Z,5E)-4-ethylidenenona-2,5,8-trien-3-yl]oxypentanal

2-[(2E,4Z,5E)-4-ethylidenenona-2,5,8-trien-3-yl]oxypentanal (PubChem CID 142024411) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 2-[(2E,4Z,5E)-4-ethylidenenona-2,5,8-trien-3-yl]oxypentanal.

Molecular Properties

Compound Name2-[(2E,4Z,5E)-4-ethylidenenona-2,5,8-trien-3-yl]oxypentanal
PubChem CID142024411
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name2-[(2E,4Z,5E)-4-ethylidenenona-2,5,8-trien-3-yl]oxypentanal
SMILESC=CC/C=C/C(=C/C)/C(=C\C)OC(C=O)CCC
InChIInChI=1S/C16H24O2/c1-5-9-10-12-14(7-3)16(8-4)18-15(13-17)11-6-2/h5,7-8,10,12-13,15H,1,6,9,11H2,2-4H3/b12-10+,14-7-,16-8+
InChIKeyKKEMURGSJNHYNE-GQXPIQSRSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.35
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1,4-Diisopropoxybenzaldehyde
CID 20571336
3,5-dihydro-2H-1-benzofuran-5-ide-2-carbaldehyde;yttrium
CID 59106146
1,4-Dipentoxycyclohexa-2,4-diene-1-carbaldehyde
CID 88337669
1,4-Dibutoxycyclohexa-2,4-diene-1-carbaldehyde
CID 88338883
3-methyl-2-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]butanal
CID 89125100
2-(3-Methylhexa-3,5-dien-2-yloxy)butanal
CID 123755669
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
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
(4E)-5-ethoxy-4-[(Z)-3-[(5-methylcyclohepta-1,3,5-trien-1-yl)methoxy]prop-1-enyl]hepta-4,6-dienal
CID 143601264
2-[(3E,6E,8Z)-6-ethyl-5-methylidenedeca-1,3,6,8-tetraen-4-yl]oxyacetaldehyde
CID 143832922

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4Z,5E)-4-ethylidenenona-2,5,8-trien-3-yl]oxypentanal?
The IUPAC name of 2-[(2E,4Z,5E)-4-ethylidenenona-2,5,8-trien-3-yl]oxypentanal (CID 142024411) is 2-[(2E,4Z,5E)-4-ethylidenenona-2,5,8-trien-3-yl]oxypentanal.
What is the SMILES notation for 2-[(2E,4Z,5E)-4-ethylidenenona-2,5,8-trien-3-yl]oxypentanal?
The canonical SMILES for 2-[(2E,4Z,5E)-4-ethylidenenona-2,5,8-trien-3-yl]oxypentanal is C=CC/C=C/C(=C/C)/C(=C\C)OC(C=O)CCC.
What is the InChIKey of 2-[(2E,4Z,5E)-4-ethylidenenona-2,5,8-trien-3-yl]oxypentanal?
The InChIKey is KKEMURGSJNHYNE-GQXPIQSRSA-N. The full InChI is InChI=1S/C16H24O2/c1-5-9-10-12-14(7-3)16(8-4)18-15(13-17)11-6-2/h5,7-8,10,12-13,15H,1,6,9,11H2,2-4H3/b12-10+,14-7-,16-8+.
What are the key properties of 2-[(2E,4Z,5E)-4-ethylidenenona-2,5,8-trien-3-yl]oxypentanal?
2-[(2E,4Z,5E)-4-ethylidenenona-2,5,8-trien-3-yl]oxypentanal has a molecular weight of 248.37 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4Z,5E)-4-ethylidenenona-2,5,8-trien-3-yl]oxypentanal is sourced from PubChem (CID 142024411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).