(3R,5S)-3-methyl-5-pentadec-5-en-7,9-diynylpyrrolidin-2-one

C20H29NO — CID 162932063

IUPAC(3R,5S)-3-methyl-5-pentadec-5-en-7,9-diynylpyrrolidin-2-one
SMILESCCCCCC#CC#CC=CCCCC[C@H]1C[C@@H](C)C(=O)N1
InChIInChI=1S/C20H29NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-18(2)20(22)21-19/h11-12,18-19H,3-6,13-17H2,1-2H3,(H,21,22)/t18-,19+/m1/s1
InChIKeyWZFPWAGQPCLSQP-MOPGFXCFSA-N
MW299.46 g/mol
LogP4.21
Rot. Bonds8

About (3R,5S)-3-methyl-5-pentadec-5-en-7,9-diynylpyrrolidin-2-one

(3R,5S)-3-methyl-5-pentadec-5-en-7,9-diynylpyrrolidin-2-one (PubChem CID 162932063) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is (3R,5S)-3-methyl-5-pentadec-5-en-7,9-diynylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-3-methyl-5-pentadec-5-en-7,9-diynylpyrrolidin-2-one
PubChem CID162932063
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC Name(3R,5S)-3-methyl-5-pentadec-5-en-7,9-diynylpyrrolidin-2-one
SMILESCCCCCC#CC#CC=CCCCC[C@H]1C[C@@H](C)C(=O)N1
InChIInChI=1S/C20H29NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-18(2)20(22)21-19/h11-12,18-19H,3-6,13-17H2,1-2H3,(H,21,22)/t18-,19+/m1/s1
InChIKeyWZFPWAGQPCLSQP-MOPGFXCFSA-N
XLogP4.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-octadec-7-en-9,11-diyne
CID 101092836
(Z)-heptadec-8-en-6-yne
CID 101260338
methyl octadec-5-en-7,9-diynoate
CID 72729837
(3S,5S)-3-[(E)-icos-15-en-11,13-diynyl]-5-(phenylmethoxymethyl)oxolan-2-one
CID 71546611
3-hexadeca-11,15-dien-7,9-diynyl-4-hydroxy-5-methyloxolan-2-one
CID 85382743
triaconta-14,16-diynal
CID 54246373
tricosa-2,4-diynal
CID 173210642
tricosa-10,12-diynal
CID 54454154
trimethyl(tridec-1-en-3,5-diynyl)silane
CID 71378358
(E)-1-pyrrolidin-1-ylhexacos-19-en-17-yn-1-one
CID 91695427
(E)-tridec-4-en-6-yn-1-ol
CID 15420486
heptacos-3-en-1,8,14,20-tetrayne
CID 163086579

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-methyl-5-pentadec-5-en-7,9-diynylpyrrolidin-2-one?
The IUPAC name of (3R,5S)-3-methyl-5-pentadec-5-en-7,9-diynylpyrrolidin-2-one (CID 162932063) is (3R,5S)-3-methyl-5-pentadec-5-en-7,9-diynylpyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-3-methyl-5-pentadec-5-en-7,9-diynylpyrrolidin-2-one?
The canonical SMILES for (3R,5S)-3-methyl-5-pentadec-5-en-7,9-diynylpyrrolidin-2-one is CCCCCC#CC#CC=CCCCC[C@H]1C[C@@H](C)C(=O)N1.
What is the InChIKey of (3R,5S)-3-methyl-5-pentadec-5-en-7,9-diynylpyrrolidin-2-one?
The InChIKey is WZFPWAGQPCLSQP-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H29NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-18(2)20(22)21-19/h11-12,18-19H,3-6,13-17H2,1-2H3,(H,21,22)/t18-,19+/m1/s1.
What are the key properties of (3R,5S)-3-methyl-5-pentadec-5-en-7,9-diynylpyrrolidin-2-one?
(3R,5S)-3-methyl-5-pentadec-5-en-7,9-diynylpyrrolidin-2-one has a molecular weight of 299.46 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-methyl-5-pentadec-5-en-7,9-diynylpyrrolidin-2-one is sourced from PubChem (CID 162932063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).