ethane;(2E,3E)-2-ethylidene-4-hydroxy-1-pyrrolidin-1-ylhexa-3,5-dien-1-one

C14H23NO2 — CID 142049116

IUPACethane;(2E,3E)-2-ethylidene-4-hydroxy-1-pyrrolidin-1-ylhexa-3,5-dien-1-one
SMILESC=C/C(O)=C\C(=C/C)C(=O)N1CCCC1.CC
InChIInChI=1S/C12H17NO2.C2H6/c1-3-10(9-11(14)4-2)12(15)13-7-5-6-8-13;1-2/h3-4,9,14H,2,5-8H2,1H3;1-2H3/b10-3+,11-9+;
InChIKeyGFCOOEYKSMBLIG-JCMMMSSJSA-N
MW237.34 g/mol
LogP3.21
Rot. Bonds3

About ethane;(2E,3E)-2-ethylidene-4-hydroxy-1-pyrrolidin-1-ylhexa-3,5-dien-1-one

ethane;(2E,3E)-2-ethylidene-4-hydroxy-1-pyrrolidin-1-ylhexa-3,5-dien-1-one (PubChem CID 142049116) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is ethane;(2E,3E)-2-ethylidene-4-hydroxy-1-pyrrolidin-1-ylhexa-3,5-dien-1-one.

Molecular Properties

Compound Nameethane;(2E,3E)-2-ethylidene-4-hydroxy-1-pyrrolidin-1-ylhexa-3,5-dien-1-one
PubChem CID142049116
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Nameethane;(2E,3E)-2-ethylidene-4-hydroxy-1-pyrrolidin-1-ylhexa-3,5-dien-1-one
SMILESC=C/C(O)=C\C(=C/C)C(=O)N1CCCC1.CC
InChIInChI=1S/C12H17NO2.C2H6/c1-3-10(9-11(14)4-2)12(15)13-7-5-6-8-13;1-2/h3-4,9,14H,2,5-8H2,1H3;1-2H3/b10-3+,11-9+;
InChIKeyGFCOOEYKSMBLIG-JCMMMSSJSA-N
XLogP3.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(2E,3E)-2-ethylidene-4-hydroxy-1-pyrrolidin-1-ylhexa-3,5-dien-1-one?
The IUPAC name of ethane;(2E,3E)-2-ethylidene-4-hydroxy-1-pyrrolidin-1-ylhexa-3,5-dien-1-one (CID 142049116) is ethane;(2E,3E)-2-ethylidene-4-hydroxy-1-pyrrolidin-1-ylhexa-3,5-dien-1-one.
What is the SMILES notation for ethane;(2E,3E)-2-ethylidene-4-hydroxy-1-pyrrolidin-1-ylhexa-3,5-dien-1-one?
The canonical SMILES for ethane;(2E,3E)-2-ethylidene-4-hydroxy-1-pyrrolidin-1-ylhexa-3,5-dien-1-one is C=C/C(O)=C\C(=C/C)C(=O)N1CCCC1.CC.
What is the InChIKey of ethane;(2E,3E)-2-ethylidene-4-hydroxy-1-pyrrolidin-1-ylhexa-3,5-dien-1-one?
The InChIKey is GFCOOEYKSMBLIG-JCMMMSSJSA-N. The full InChI is InChI=1S/C12H17NO2.C2H6/c1-3-10(9-11(14)4-2)12(15)13-7-5-6-8-13;1-2/h3-4,9,14H,2,5-8H2,1H3;1-2H3/b10-3+,11-9+;.
What are the key properties of ethane;(2E,3E)-2-ethylidene-4-hydroxy-1-pyrrolidin-1-ylhexa-3,5-dien-1-one?
ethane;(2E,3E)-2-ethylidene-4-hydroxy-1-pyrrolidin-1-ylhexa-3,5-dien-1-one has a molecular weight of 237.34 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,3E)-2-ethylidene-4-hydroxy-1-pyrrolidin-1-ylhexa-3,5-dien-1-one is sourced from PubChem (CID 142049116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).