ethane;(3E)-3-(methoxymethyl)hexa-1,3,5-triene;2-[(E)-pent-3-enoxy]acetaldehyde

C17H30O3 — CID 144591587

IUPACethane;(3E)-3-(methoxymethyl)hexa-1,3,5-triene;2-[(E)-pent-3-enoxy]acetaldehyde
SMILESC/C=C/CCOCC=O.C=C/C=C(\C=C)COC.CC
InChIInChI=1S/C8H12O.C7H12O2.C2H6/c1-4-6-8(5-2)7-9-3;1-2-3-4-6-9-7-5-8;1-2/h4-6H,1-2,7H2,3H3;2-3,5H,4,6-7H2,1H3;1-2H3/b8-6+;3-2+;
InChIKeyJYHPQWAOCNWPSR-SUKGYQRPSA-N
MW282.42 g/mol
LogP4.13
Rot. Bonds9

About ethane;(3E)-3-(methoxymethyl)hexa-1,3,5-triene;2-[(E)-pent-3-enoxy]acetaldehyde

ethane;(3E)-3-(methoxymethyl)hexa-1,3,5-triene;2-[(E)-pent-3-enoxy]acetaldehyde (PubChem CID 144591587) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is ethane;(3E)-3-(methoxymethyl)hexa-1,3,5-triene;2-[(E)-pent-3-enoxy]acetaldehyde.

Molecular Properties

Compound Nameethane;(3E)-3-(methoxymethyl)hexa-1,3,5-triene;2-[(E)-pent-3-enoxy]acetaldehyde
PubChem CID144591587
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Nameethane;(3E)-3-(methoxymethyl)hexa-1,3,5-triene;2-[(E)-pent-3-enoxy]acetaldehyde
SMILESC/C=C/CCOCC=O.C=C/C=C(\C=C)COC.CC
InChIInChI=1S/C8H12O.C7H12O2.C2H6/c1-4-6-8(5-2)7-9-3;1-2-3-4-6-9-7-5-8;1-2/h4-6H,1-2,7H2,3H3;2-3,5H,4,6-7H2,1H3;1-2H3/b8-6+;3-2+;
InChIKeyJYHPQWAOCNWPSR-SUKGYQRPSA-N
XLogP4.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.13
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'}, {'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 ethane;(3E)-3-(methoxymethyl)hexa-1,3,5-triene;2-[(E)-pent-3-enoxy]acetaldehyde?
The IUPAC name of ethane;(3E)-3-(methoxymethyl)hexa-1,3,5-triene;2-[(E)-pent-3-enoxy]acetaldehyde (CID 144591587) is ethane;(3E)-3-(methoxymethyl)hexa-1,3,5-triene;2-[(E)-pent-3-enoxy]acetaldehyde.
What is the SMILES notation for ethane;(3E)-3-(methoxymethyl)hexa-1,3,5-triene;2-[(E)-pent-3-enoxy]acetaldehyde?
The canonical SMILES for ethane;(3E)-3-(methoxymethyl)hexa-1,3,5-triene;2-[(E)-pent-3-enoxy]acetaldehyde is C/C=C/CCOCC=O.C=C/C=C(\C=C)COC.CC.
What is the InChIKey of ethane;(3E)-3-(methoxymethyl)hexa-1,3,5-triene;2-[(E)-pent-3-enoxy]acetaldehyde?
The InChIKey is JYHPQWAOCNWPSR-SUKGYQRPSA-N. The full InChI is InChI=1S/C8H12O.C7H12O2.C2H6/c1-4-6-8(5-2)7-9-3;1-2-3-4-6-9-7-5-8;1-2/h4-6H,1-2,7H2,3H3;2-3,5H,4,6-7H2,1H3;1-2H3/b8-6+;3-2+;.
What are the key properties of ethane;(3E)-3-(methoxymethyl)hexa-1,3,5-triene;2-[(E)-pent-3-enoxy]acetaldehyde?
ethane;(3E)-3-(methoxymethyl)hexa-1,3,5-triene;2-[(E)-pent-3-enoxy]acetaldehyde has a molecular weight of 282.42 g/mol, XLogP of 4.13, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E)-3-(methoxymethyl)hexa-1,3,5-triene;2-[(E)-pent-3-enoxy]acetaldehyde is sourced from PubChem (CID 144591587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).