ethane;1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrrolidin-2-one

C14H23NO — CID 142308897

IUPACethane;1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrrolidin-2-one
SMILESC=C/C(=C\C=C(C)C)N1CCCC1=O.CC
InChIInChI=1S/C12H17NO.C2H6/c1-4-11(8-7-10(2)3)13-9-5-6-12(13)14;1-2/h4,7-8H,1,5-6,9H2,2-3H3;1-2H3/b11-8+;
InChIKeyUVQWVRRGCOLUGV-YGCVIUNWSA-N
MW221.34 g/mol
LogP3.67
Rot. Bonds3

About ethane;1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrrolidin-2-one

ethane;1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrrolidin-2-one (PubChem CID 142308897) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is ethane;1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrrolidin-2-one.

Molecular Properties

Compound Nameethane;1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrrolidin-2-one
PubChem CID142308897
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Nameethane;1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrrolidin-2-one
SMILESC=C/C(=C\C=C(C)C)N1CCCC1=O.CC
InChIInChI=1S/C12H17NO.C2H6/c1-4-11(8-7-10(2)3)13-9-5-6-12(13)14;1-2/h4,7-8H,1,5-6,9H2,2-3H3;1-2H3/b11-8+;
InChIKeyUVQWVRRGCOLUGV-YGCVIUNWSA-N
XLogP3.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrrolidin-2-one?
The IUPAC name of ethane;1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrrolidin-2-one (CID 142308897) is ethane;1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrrolidin-2-one.
What is the SMILES notation for ethane;1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrrolidin-2-one?
The canonical SMILES for ethane;1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrrolidin-2-one is C=C/C(=C\C=C(C)C)N1CCCC1=O.CC.
What is the InChIKey of ethane;1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrrolidin-2-one?
The InChIKey is UVQWVRRGCOLUGV-YGCVIUNWSA-N. The full InChI is InChI=1S/C12H17NO.C2H6/c1-4-11(8-7-10(2)3)13-9-5-6-12(13)14;1-2/h4,7-8H,1,5-6,9H2,2-3H3;1-2H3/b11-8+;.
What are the key properties of ethane;1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrrolidin-2-one?
ethane;1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrrolidin-2-one has a molecular weight of 221.34 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 142308897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).