5-[(E)-5-buta-1,3-dien-2-ylnon-2-enoxy]pentanal

C18H30O2 — CID 139437220

IUPAC5-[(E)-5-buta-1,3-dien-2-ylnon-2-enoxy]pentanal
SMILESC=CC(=C)C(C/C=C/COCCCCC=O)CCCC
InChIInChI=1S/C18H30O2/c1-4-6-12-18(17(3)5-2)13-8-11-16-20-15-10-7-9-14-19/h5,8,11,14,18H,2-4,6-7,9-10,12-13,15-16H2,1H3/b11-8+
InChIKeyLKOFMMVDRXCMQM-DHZHZOJOSA-N
MW278.44 g/mol
LogP4.87
Rot. Bonds14

About 5-[(E)-5-buta-1,3-dien-2-ylnon-2-enoxy]pentanal

5-[(E)-5-buta-1,3-dien-2-ylnon-2-enoxy]pentanal (PubChem CID 139437220) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 5-[(E)-5-buta-1,3-dien-2-ylnon-2-enoxy]pentanal.

Molecular Properties

Compound Name5-[(E)-5-buta-1,3-dien-2-ylnon-2-enoxy]pentanal
PubChem CID139437220
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name5-[(E)-5-buta-1,3-dien-2-ylnon-2-enoxy]pentanal
SMILESC=CC(=C)C(C/C=C/COCCCCC=O)CCCC
InChIInChI=1S/C18H30O2/c1-4-6-12-18(17(3)5-2)13-8-11-16-20-15-10-7-9-14-19/h5,8,11,14,18H,2-4,6-7,9-10,12-13,15-16H2,1H3/b11-8+
InChIKeyLKOFMMVDRXCMQM-DHZHZOJOSA-N
XLogP4.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-5-buta-1,3-dien-2-ylnon-2-enoxy]pentanal?
The IUPAC name of 5-[(E)-5-buta-1,3-dien-2-ylnon-2-enoxy]pentanal (CID 139437220) is 5-[(E)-5-buta-1,3-dien-2-ylnon-2-enoxy]pentanal.
What is the SMILES notation for 5-[(E)-5-buta-1,3-dien-2-ylnon-2-enoxy]pentanal?
The canonical SMILES for 5-[(E)-5-buta-1,3-dien-2-ylnon-2-enoxy]pentanal is C=CC(=C)C(C/C=C/COCCCCC=O)CCCC.
What is the InChIKey of 5-[(E)-5-buta-1,3-dien-2-ylnon-2-enoxy]pentanal?
The InChIKey is LKOFMMVDRXCMQM-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H30O2/c1-4-6-12-18(17(3)5-2)13-8-11-16-20-15-10-7-9-14-19/h5,8,11,14,18H,2-4,6-7,9-10,12-13,15-16H2,1H3/b11-8+.
What are the key properties of 5-[(E)-5-buta-1,3-dien-2-ylnon-2-enoxy]pentanal?
5-[(E)-5-buta-1,3-dien-2-ylnon-2-enoxy]pentanal has a molecular weight of 278.44 g/mol, XLogP of 4.87, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-5-buta-1,3-dien-2-ylnon-2-enoxy]pentanal is sourced from PubChem (CID 139437220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).