(3Z)-3-(1-hydroxy-13-methyltetradecylidene)-1-methylpyrrolidine-2,4-dione

C20H35NO3 — CID 54676735

IUPAC(3Z)-3-(1-hydroxy-13-methyltetradecylidene)-1-methylpyrrolidine-2,4-dione
SMILESCC(C)CCCCCCCCCCC/C(O)=C1\C(=O)CN(C)C1=O
InChIInChI=1S/C20H35NO3/c1-16(2)13-11-9-7-5-4-6-8-10-12-14-17(22)19-18(23)15-21(3)20(19)24/h16,22H,4-15H2,1-3H3/b19-17-
InChIKeyGTLBQPFVUCUYRU-ZPHPHTNESA-N
MW337.50 g/mol
LogP4.79
Rot. Bonds12

About (3Z)-3-(1-hydroxy-13-methyltetradecylidene)-1-methylpyrrolidine-2,4-dione

(3Z)-3-(1-hydroxy-13-methyltetradecylidene)-1-methylpyrrolidine-2,4-dione (PubChem CID 54676735) has the molecular formula C20H35NO3 and a molecular weight of 337.50 g/mol. Its IUPAC name is (3Z)-3-(1-hydroxy-13-methyltetradecylidene)-1-methylpyrrolidine-2,4-dione.

Molecular Properties

Compound Name(3Z)-3-(1-hydroxy-13-methyltetradecylidene)-1-methylpyrrolidine-2,4-dione
PubChem CID54676735
Molecular FormulaC20H35NO3
Molecular Weight337.50 g/mol
Exact Mass337.26
IUPAC Name(3Z)-3-(1-hydroxy-13-methyltetradecylidene)-1-methylpyrrolidine-2,4-dione
SMILESCC(C)CCCCCCCCCCC/C(O)=C1\C(=O)CN(C)C1=O
InChIInChI=1S/C20H35NO3/c1-16(2)13-11-9-7-5-4-6-8-10-12-14-17(22)19-18(23)15-21(3)20(19)24/h16,22H,4-15H2,1-3H3/b19-17-
InChIKeyGTLBQPFVUCUYRU-ZPHPHTNESA-N
XLogP4.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.50
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1-hydroxypyrrolidine-2,5-dione;16-methylheptadecanoic acid
CID 175876863
16-methylheptadecanoic acid
CID 87200881
(2R)-3-hydroxy-1,2-dimethyl-4-(13-methyltetradecanoyl)-2H-pyrrol-5-one
CID 163021268
8-methylnonanoic acid;zinc
CID 175431403
azane;16-methylheptadecanoic acid
CID 161380406
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842
iron;6-methylheptanoic acid;7-methyloctanoic acid
CID 56844011
1-methyl-3-(5-methylhexyl)imidazolidin-2-one
CID 167272324
18-methyl-1-phenylnonadecan-1-one
CID 141198244
1-(5-methylhexyl)pyrrolidine-2,3-dione
CID 115325851
2,16-dimethylheptadecan-6-one
CID 158111781
18-methylnonadecan-2-one
CID 90921447

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(1-hydroxy-13-methyltetradecylidene)-1-methylpyrrolidine-2,4-dione?
The IUPAC name of (3Z)-3-(1-hydroxy-13-methyltetradecylidene)-1-methylpyrrolidine-2,4-dione (CID 54676735) is (3Z)-3-(1-hydroxy-13-methyltetradecylidene)-1-methylpyrrolidine-2,4-dione.
What is the SMILES notation for (3Z)-3-(1-hydroxy-13-methyltetradecylidene)-1-methylpyrrolidine-2,4-dione?
The canonical SMILES for (3Z)-3-(1-hydroxy-13-methyltetradecylidene)-1-methylpyrrolidine-2,4-dione is CC(C)CCCCCCCCCCC/C(O)=C1\C(=O)CN(C)C1=O.
What is the InChIKey of (3Z)-3-(1-hydroxy-13-methyltetradecylidene)-1-methylpyrrolidine-2,4-dione?
The InChIKey is GTLBQPFVUCUYRU-ZPHPHTNESA-N. The full InChI is InChI=1S/C20H35NO3/c1-16(2)13-11-9-7-5-4-6-8-10-12-14-17(22)19-18(23)15-21(3)20(19)24/h16,22H,4-15H2,1-3H3/b19-17-.
What are the key properties of (3Z)-3-(1-hydroxy-13-methyltetradecylidene)-1-methylpyrrolidine-2,4-dione?
(3Z)-3-(1-hydroxy-13-methyltetradecylidene)-1-methylpyrrolidine-2,4-dione has a molecular weight of 337.50 g/mol, XLogP of 4.79, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1-hydroxy-13-methyltetradecylidene)-1-methylpyrrolidine-2,4-dione is sourced from PubChem (CID 54676735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).