ethane;[(2E)-2-ethenylpenta-2,4-dienyl] formate;1-(1-methylpyrrolidin-3-yl)ethanol

C17H31NO3 — CID 143016464

IUPACethane;[(2E)-2-ethenylpenta-2,4-dienyl] formate;1-(1-methylpyrrolidin-3-yl)ethanol
SMILESC=C/C=C(\C=C)COC=O.CC.CC(O)C1CCN(C)C1
InChIInChI=1S/C8H10O2.C7H15NO.C2H6/c1-3-5-8(4-2)6-10-7-9;1-6(9)7-3-4-8(2)5-7;1-2/h3-5,7H,1-2,6H2;6-7,9H,3-5H2,1-2H3;1-2H3/b8-5+;;
InChIKeyJDDXMBAFQZNZSY-RMZRELHQSA-N
MW297.44 g/mol
LogP2.80
Rot. Bonds6

About ethane;[(2E)-2-ethenylpenta-2,4-dienyl] formate;1-(1-methylpyrrolidin-3-yl)ethanol

ethane;[(2E)-2-ethenylpenta-2,4-dienyl] formate;1-(1-methylpyrrolidin-3-yl)ethanol (PubChem CID 143016464) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is ethane;[(2E)-2-ethenylpenta-2,4-dienyl] formate;1-(1-methylpyrrolidin-3-yl)ethanol.

Molecular Properties

Compound Nameethane;[(2E)-2-ethenylpenta-2,4-dienyl] formate;1-(1-methylpyrrolidin-3-yl)ethanol
PubChem CID143016464
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Nameethane;[(2E)-2-ethenylpenta-2,4-dienyl] formate;1-(1-methylpyrrolidin-3-yl)ethanol
SMILESC=C/C=C(\C=C)COC=O.CC.CC(O)C1CCN(C)C1
InChIInChI=1S/C8H10O2.C7H15NO.C2H6/c1-3-5-8(4-2)6-10-7-9;1-6(9)7-3-4-8(2)5-7;1-2/h3-5,7H,1-2,6H2;6-7,9H,3-5H2,1-2H3;1-2H3/b8-5+;;
InChIKeyJDDXMBAFQZNZSY-RMZRELHQSA-N
XLogP2.80
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;[(2E)-2-ethenylpenta-2,4-dienyl] formate;1-(1-methylpyrrolidin-3-yl)ethanol?
The IUPAC name of ethane;[(2E)-2-ethenylpenta-2,4-dienyl] formate;1-(1-methylpyrrolidin-3-yl)ethanol (CID 143016464) is ethane;[(2E)-2-ethenylpenta-2,4-dienyl] formate;1-(1-methylpyrrolidin-3-yl)ethanol.
What is the SMILES notation for ethane;[(2E)-2-ethenylpenta-2,4-dienyl] formate;1-(1-methylpyrrolidin-3-yl)ethanol?
The canonical SMILES for ethane;[(2E)-2-ethenylpenta-2,4-dienyl] formate;1-(1-methylpyrrolidin-3-yl)ethanol is C=C/C=C(\C=C)COC=O.CC.CC(O)C1CCN(C)C1.
What is the InChIKey of ethane;[(2E)-2-ethenylpenta-2,4-dienyl] formate;1-(1-methylpyrrolidin-3-yl)ethanol?
The InChIKey is JDDXMBAFQZNZSY-RMZRELHQSA-N. The full InChI is InChI=1S/C8H10O2.C7H15NO.C2H6/c1-3-5-8(4-2)6-10-7-9;1-6(9)7-3-4-8(2)5-7;1-2/h3-5,7H,1-2,6H2;6-7,9H,3-5H2,1-2H3;1-2H3/b8-5+;;.
What are the key properties of ethane;[(2E)-2-ethenylpenta-2,4-dienyl] formate;1-(1-methylpyrrolidin-3-yl)ethanol?
ethane;[(2E)-2-ethenylpenta-2,4-dienyl] formate;1-(1-methylpyrrolidin-3-yl)ethanol has a molecular weight of 297.44 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(2E)-2-ethenylpenta-2,4-dienyl] formate;1-(1-methylpyrrolidin-3-yl)ethanol is sourced from PubChem (CID 143016464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).