(E)-1-pyrrolidin-1-ylhexacos-19-en-17-yn-1-one

C30H53NO — CID 91695427

IUPAC(E)-1-pyrrolidin-1-ylhexacos-19-en-17-yn-1-one
SMILESCCCCCC/C=C/C#CCCCCCCCCCCCCCCCC(=O)N1CCCC1
InChIInChI=1S/C30H53NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-30(32)31-28-25-26-29-31/h7-8H,2-6,11-29H2,1H3/b8-7+
InChIKeyOWLKWFZSWCGONS-BQYQJAHWSA-N
MW443.76 g/mol
LogP8.99
Rot. Bonds20

About (E)-1-pyrrolidin-1-ylhexacos-19-en-17-yn-1-one

(E)-1-pyrrolidin-1-ylhexacos-19-en-17-yn-1-one (PubChem CID 91695427) has the molecular formula C30H53NO and a molecular weight of 443.76 g/mol. Its IUPAC name is (E)-1-pyrrolidin-1-ylhexacos-19-en-17-yn-1-one.

Molecular Properties

Compound Name(E)-1-pyrrolidin-1-ylhexacos-19-en-17-yn-1-one
PubChem CID91695427
Molecular FormulaC30H53NO
Molecular Weight443.76 g/mol
Exact Mass443.41
IUPAC Name(E)-1-pyrrolidin-1-ylhexacos-19-en-17-yn-1-one
SMILESCCCCCC/C=C/C#CCCCCCCCCCCCCCCCC(=O)N1CCCC1
InChIInChI=1S/C30H53NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-30(32)31-28-25-26-29-31/h7-8H,2-6,11-29H2,1H3/b8-7+
InChIKeyOWLKWFZSWCGONS-BQYQJAHWSA-N
XLogP8.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.76
LogP ≤ 58.99
H-Bond Donors ≤ 50
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

1-pyrrolidin-1-yloctadec-11-yn-1-one
CID 574709
(7Z,13Z)-1-pyrrolidin-1-yldocosa-7,13-dien-1-one
CID 91705104
1-pyrrolidin-1-yloctadec-6-en-1-one
CID 574885
(8Z,12Z)-1-pyrrolidin-1-yloctadeca-8,12-dien-1-one
CID 91705036
(7Z,13Z,16Z)-1-pyrrolidin-1-yldocosa-7,13,16-trien-1-one
CID 91705178
(5Z,9Z,17Z)-1-pyrrolidin-1-ylhexacosa-5,9,17-trien-1-one
CID 91705242
1-pyrrolidin-1-ylhexadec-4-en-1-one
CID 163192567
1-(4-octadec-9-enoylpiperazin-1-yl)octadec-9-en-1-one
CID 54491403
(Z)-heptadec-8-en-6-yne
CID 101260338
1-pyrrolidin-1-ylheptadecan-1-one
CID 574649
methyl (Z)-octadec-9-en-11-ynoate
CID 59455308
1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one
CID 4155089

Frequently Asked Questions

What is the IUPAC name of (E)-1-pyrrolidin-1-ylhexacos-19-en-17-yn-1-one?
The IUPAC name of (E)-1-pyrrolidin-1-ylhexacos-19-en-17-yn-1-one (CID 91695427) is (E)-1-pyrrolidin-1-ylhexacos-19-en-17-yn-1-one.
What is the SMILES notation for (E)-1-pyrrolidin-1-ylhexacos-19-en-17-yn-1-one?
The canonical SMILES for (E)-1-pyrrolidin-1-ylhexacos-19-en-17-yn-1-one is CCCCCC/C=C/C#CCCCCCCCCCCCCCCCC(=O)N1CCCC1.
What is the InChIKey of (E)-1-pyrrolidin-1-ylhexacos-19-en-17-yn-1-one?
The InChIKey is OWLKWFZSWCGONS-BQYQJAHWSA-N. The full InChI is InChI=1S/C30H53NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-30(32)31-28-25-26-29-31/h7-8H,2-6,11-29H2,1H3/b8-7+.
What are the key properties of (E)-1-pyrrolidin-1-ylhexacos-19-en-17-yn-1-one?
(E)-1-pyrrolidin-1-ylhexacos-19-en-17-yn-1-one has a molecular weight of 443.76 g/mol, XLogP of 8.99, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-pyrrolidin-1-ylhexacos-19-en-17-yn-1-one is sourced from PubChem (CID 91695427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).