3-dodeca-2,4,6,10-tetraenoyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-one

C17H23NO5 — CID 163066064

IUPAC3-dodeca-2,4,6,10-tetraenoyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-one
SMILESCC=CCCC=CC=CC=CC(=O)C1(O)C(=O)NC(CO)C1O
InChIInChI=1S/C17H23NO5/c1-2-3-4-5-6-7-8-9-10-11-14(20)17(23)15(21)13(12-19)18-16(17)22/h2-3,6-11,13,15,19,21,23H,4-5,12H2,1H3,(H,18,22)
InChIKeyCYJHCBKMADLSOZ-UHFFFAOYSA-N
MW321.37 g/mol
LogP0.16
Rot. Bonds8

About 3-dodeca-2,4,6,10-tetraenoyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-one

3-dodeca-2,4,6,10-tetraenoyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-one (PubChem CID 163066064) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 3-dodeca-2,4,6,10-tetraenoyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-dodeca-2,4,6,10-tetraenoyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-one
PubChem CID163066064
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name3-dodeca-2,4,6,10-tetraenoyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-one
SMILESCC=CCCC=CC=CC=CC(=O)C1(O)C(=O)NC(CO)C1O
InChIInChI=1S/C17H23NO5/c1-2-3-4-5-6-7-8-9-10-11-14(20)17(23)15(21)13(12-19)18-16(17)22/h2-3,6-11,13,15,19,21,23H,4-5,12H2,1H3,(H,18,22)
InChIKeyCYJHCBKMADLSOZ-UHFFFAOYSA-N
XLogP0.16
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 3-dodeca-2,4,6,10-tetraenoyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-one?
The IUPAC name of 3-dodeca-2,4,6,10-tetraenoyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-one (CID 163066064) is 3-dodeca-2,4,6,10-tetraenoyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-dodeca-2,4,6,10-tetraenoyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-one?
The canonical SMILES for 3-dodeca-2,4,6,10-tetraenoyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-one is CC=CCCC=CC=CC=CC(=O)C1(O)C(=O)NC(CO)C1O.
What is the InChIKey of 3-dodeca-2,4,6,10-tetraenoyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-one?
The InChIKey is CYJHCBKMADLSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-2-3-4-5-6-7-8-9-10-11-14(20)17(23)15(21)13(12-19)18-16(17)22/h2-3,6-11,13,15,19,21,23H,4-5,12H2,1H3,(H,18,22).
What are the key properties of 3-dodeca-2,4,6,10-tetraenoyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-one?
3-dodeca-2,4,6,10-tetraenoyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-one has a molecular weight of 321.37 g/mol, XLogP of 0.16, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodeca-2,4,6,10-tetraenoyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 163066064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).