2-(2-hydroxyethyl)-4-[(2E,4E,6E,8E,10E)-10-(hydroxymethyl)-2,6,8-trimethyldodeca-2,4,6,8,10-pentaenoyl]-1,2-dihydropyrrol-5-one

C22H29NO4 — CID 91819863

IUPAC2-(2-hydroxyethyl)-4-[(2E,4E,6E,8E,10E)-10-(hydroxymethyl)-2,6,8-trimethyldodeca-2,4,6,8,10-pentaenoyl]-1,2-dihydropyrrol-5-one
SMILESC/C=C(\C=C(C)\C=C(C)\C=C\C=C(/C)C(=O)C1=CC(CCO)NC1=O)CO
InChIInChI=1S/C22H29NO4/c1-5-18(14-25)12-16(3)11-15(2)7-6-8-17(4)21(26)20-13-19(9-10-24)23-22(20)27/h5-8,11-13,19,24-25H,9-10,14H2,1-4H3,(H,23,27)/b7-6+,15-11+,16-12+,17-8+,18-5+
InChIKeyBXRAGMDRNOMBQY-FMKUDDBASA-N
MW371.48 g/mol
LogP2.70
Rot. Bonds9

About 2-(2-hydroxyethyl)-4-[(2E,4E,6E,8E,10E)-10-(hydroxymethyl)-2,6,8-trimethyldodeca-2,4,6,8,10-pentaenoyl]-1,2-dihydropyrrol-5-one

2-(2-hydroxyethyl)-4-[(2E,4E,6E,8E,10E)-10-(hydroxymethyl)-2,6,8-trimethyldodeca-2,4,6,8,10-pentaenoyl]-1,2-dihydropyrrol-5-one (PubChem CID 91819863) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-4-[(2E,4E,6E,8E,10E)-10-(hydroxymethyl)-2,6,8-trimethyldodeca-2,4,6,8,10-pentaenoyl]-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-4-[(2E,4E,6E,8E,10E)-10-(hydroxymethyl)-2,6,8-trimethyldodeca-2,4,6,8,10-pentaenoyl]-1,2-dihydropyrrol-5-one
PubChem CID91819863
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name2-(2-hydroxyethyl)-4-[(2E,4E,6E,8E,10E)-10-(hydroxymethyl)-2,6,8-trimethyldodeca-2,4,6,8,10-pentaenoyl]-1,2-dihydropyrrol-5-one
SMILESC/C=C(\C=C(C)\C=C(C)\C=C\C=C(/C)C(=O)C1=CC(CCO)NC1=O)CO
InChIInChI=1S/C22H29NO4/c1-5-18(14-25)12-16(3)11-15(2)7-6-8-17(4)21(26)20-13-19(9-10-24)23-22(20)27/h5-8,11-13,19,24-25H,9-10,14H2,1-4H3,(H,23,27)/b7-6+,15-11+,16-12+,17-8+,18-5+
InChIKeyBXRAGMDRNOMBQY-FMKUDDBASA-N
XLogP2.70
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-4-[(2E,4E,6E,8E,10E)-10-(hydroxymethyl)-2,6,8-trimethyldodeca-2,4,6,8,10-pentaenoyl]-1,2-dihydropyrrol-5-one?
The IUPAC name of 2-(2-hydroxyethyl)-4-[(2E,4E,6E,8E,10E)-10-(hydroxymethyl)-2,6,8-trimethyldodeca-2,4,6,8,10-pentaenoyl]-1,2-dihydropyrrol-5-one (CID 91819863) is 2-(2-hydroxyethyl)-4-[(2E,4E,6E,8E,10E)-10-(hydroxymethyl)-2,6,8-trimethyldodeca-2,4,6,8,10-pentaenoyl]-1,2-dihydropyrrol-5-one.
What is the SMILES notation for 2-(2-hydroxyethyl)-4-[(2E,4E,6E,8E,10E)-10-(hydroxymethyl)-2,6,8-trimethyldodeca-2,4,6,8,10-pentaenoyl]-1,2-dihydropyrrol-5-one?
The canonical SMILES for 2-(2-hydroxyethyl)-4-[(2E,4E,6E,8E,10E)-10-(hydroxymethyl)-2,6,8-trimethyldodeca-2,4,6,8,10-pentaenoyl]-1,2-dihydropyrrol-5-one is C/C=C(\C=C(C)\C=C(C)\C=C\C=C(/C)C(=O)C1=CC(CCO)NC1=O)CO.
What is the InChIKey of 2-(2-hydroxyethyl)-4-[(2E,4E,6E,8E,10E)-10-(hydroxymethyl)-2,6,8-trimethyldodeca-2,4,6,8,10-pentaenoyl]-1,2-dihydropyrrol-5-one?
The InChIKey is BXRAGMDRNOMBQY-FMKUDDBASA-N. The full InChI is InChI=1S/C22H29NO4/c1-5-18(14-25)12-16(3)11-15(2)7-6-8-17(4)21(26)20-13-19(9-10-24)23-22(20)27/h5-8,11-13,19,24-25H,9-10,14H2,1-4H3,(H,23,27)/b7-6+,15-11+,16-12+,17-8+,18-5+.
What are the key properties of 2-(2-hydroxyethyl)-4-[(2E,4E,6E,8E,10E)-10-(hydroxymethyl)-2,6,8-trimethyldodeca-2,4,6,8,10-pentaenoyl]-1,2-dihydropyrrol-5-one?
2-(2-hydroxyethyl)-4-[(2E,4E,6E,8E,10E)-10-(hydroxymethyl)-2,6,8-trimethyldodeca-2,4,6,8,10-pentaenoyl]-1,2-dihydropyrrol-5-one has a molecular weight of 371.48 g/mol, XLogP of 2.70, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-4-[(2E,4E,6E,8E,10E)-10-(hydroxymethyl)-2,6,8-trimethyldodeca-2,4,6,8,10-pentaenoyl]-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 91819863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).