ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one;prop-1-ene

C17H31NO — CID 143672095

IUPACethane;4-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one;prop-1-ene
SMILESC=C/C=C(\C=C)C1CNC(=O)C1.C=CC.CC.CC
InChIInChI=1S/C10H13NO.C3H6.2C2H6/c1-3-5-8(4-2)9-6-10(12)11-7-9;1-3-2;2*1-2/h3-5,9H,1-2,6-7H2,(H,11,12);3H,1H2,2H3;2*1-2H3/b8-5+;;;
InChIKeyPGVGGIGDTBCIQC-JNSJFKBPSA-N
MW265.44 g/mol
LogP4.67
Rot. Bonds3

About ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one;prop-1-ene

ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one;prop-1-ene (PubChem CID 143672095) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one;prop-1-ene.

Molecular Properties

Compound Nameethane;4-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one;prop-1-ene
PubChem CID143672095
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Nameethane;4-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one;prop-1-ene
SMILESC=C/C=C(\C=C)C1CNC(=O)C1.C=CC.CC.CC
InChIInChI=1S/C10H13NO.C3H6.2C2H6/c1-3-5-8(4-2)9-6-10(12)11-7-9;1-3-2;2*1-2/h3-5,9H,1-2,6-7H2,(H,11,12);3H,1H2,2H3;2*1-2H3/b8-5+;;;
InChIKeyPGVGGIGDTBCIQC-JNSJFKBPSA-N
XLogP4.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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;4-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one;prop-1-ene?
The IUPAC name of ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one;prop-1-ene (CID 143672095) is ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one;prop-1-ene.
What is the SMILES notation for ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one;prop-1-ene?
The canonical SMILES for ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one;prop-1-ene is C=C/C=C(\C=C)C1CNC(=O)C1.C=CC.CC.CC.
What is the InChIKey of ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one;prop-1-ene?
The InChIKey is PGVGGIGDTBCIQC-JNSJFKBPSA-N. The full InChI is InChI=1S/C10H13NO.C3H6.2C2H6/c1-3-5-8(4-2)9-6-10(12)11-7-9;1-3-2;2*1-2/h3-5,9H,1-2,6-7H2,(H,11,12);3H,1H2,2H3;2*1-2H3/b8-5+;;;.
What are the key properties of ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one;prop-1-ene?
ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one;prop-1-ene has a molecular weight of 265.44 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one;prop-1-ene is sourced from PubChem (CID 143672095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).