5-ethoxycarbonyl-2-methylhexa-2,5-dienoic acid;pyrrolidin-2-one

C14H21NO5 — CID 67654802

IUPAC5-ethoxycarbonyl-2-methylhexa-2,5-dienoic acid;pyrrolidin-2-one
SMILESC=C(CC=C(C)C(=O)O)C(=O)OCC.O=C1CCCN1
InChIInChI=1S/C10H14O4.C4H7NO/c1-4-14-10(13)8(3)6-5-7(2)9(11)12;6-4-2-1-3-5-4/h5H,3-4,6H2,1-2H3,(H,11,12);1-3H2,(H,5,6)
InChIKeyIGWLGUONOFYNHM-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.42
Rot. Bonds5

About 5-ethoxycarbonyl-2-methylhexa-2,5-dienoic acid;pyrrolidin-2-one

5-ethoxycarbonyl-2-methylhexa-2,5-dienoic acid;pyrrolidin-2-one (PubChem CID 67654802) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is 5-ethoxycarbonyl-2-methylhexa-2,5-dienoic acid;pyrrolidin-2-one.

Molecular Properties

Compound Name5-ethoxycarbonyl-2-methylhexa-2,5-dienoic acid;pyrrolidin-2-one
PubChem CID67654802
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name5-ethoxycarbonyl-2-methylhexa-2,5-dienoic acid;pyrrolidin-2-one
SMILESC=C(CC=C(C)C(=O)O)C(=O)OCC.O=C1CCCN1
InChIInChI=1S/C10H14O4.C4H7NO/c1-4-14-10(13)8(3)6-5-7(2)9(11)12;6-4-2-1-3-5-4/h5H,3-4,6H2,1-2H3,(H,11,12);1-3H2,(H,5,6)
InChIKeyIGWLGUONOFYNHM-UHFFFAOYSA-N
XLogP1.42
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxycarbonyl-2-methylhexa-2,5-dienoic acid;pyrrolidin-2-one?
The IUPAC name of 5-ethoxycarbonyl-2-methylhexa-2,5-dienoic acid;pyrrolidin-2-one (CID 67654802) is 5-ethoxycarbonyl-2-methylhexa-2,5-dienoic acid;pyrrolidin-2-one.
What is the SMILES notation for 5-ethoxycarbonyl-2-methylhexa-2,5-dienoic acid;pyrrolidin-2-one?
The canonical SMILES for 5-ethoxycarbonyl-2-methylhexa-2,5-dienoic acid;pyrrolidin-2-one is C=C(CC=C(C)C(=O)O)C(=O)OCC.O=C1CCCN1.
What is the InChIKey of 5-ethoxycarbonyl-2-methylhexa-2,5-dienoic acid;pyrrolidin-2-one?
The InChIKey is IGWLGUONOFYNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4.C4H7NO/c1-4-14-10(13)8(3)6-5-7(2)9(11)12;6-4-2-1-3-5-4/h5H,3-4,6H2,1-2H3,(H,11,12);1-3H2,(H,5,6).
What are the key properties of 5-ethoxycarbonyl-2-methylhexa-2,5-dienoic acid;pyrrolidin-2-one?
5-ethoxycarbonyl-2-methylhexa-2,5-dienoic acid;pyrrolidin-2-one has a molecular weight of 283.32 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxycarbonyl-2-methylhexa-2,5-dienoic acid;pyrrolidin-2-one is sourced from PubChem (CID 67654802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).