(5Z,9Z)-23-methyl-1-pyrrolidin-1-yltetracosa-5,9-dien-1-one

C29H53NO — CID 91705239

IUPAC(5Z,9Z)-23-methyl-1-pyrrolidin-1-yltetracosa-5,9-dien-1-one
SMILESCC(C)CCCCCCCCCCCC/C=C\CC/C=C\CCCC(=O)N1CCCC1
InChIInChI=1S/C29H53NO/c1-28(2)24-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-25-29(31)30-26-22-23-27-30/h7,9,15,17,28H,3-6,8,10-14,16,18-27H2,1-2H3/b9-7-,17-15-
InChIKeyOIUCBSUCSMVXNO-UNNWTIKVSA-N
MW431.75 g/mol
LogP9.01
Rot. Bonds20

About (5Z,9Z)-23-methyl-1-pyrrolidin-1-yltetracosa-5,9-dien-1-one

(5Z,9Z)-23-methyl-1-pyrrolidin-1-yltetracosa-5,9-dien-1-one (PubChem CID 91705239) has the molecular formula C29H53NO and a molecular weight of 431.75 g/mol. Its IUPAC name is (5Z,9Z)-23-methyl-1-pyrrolidin-1-yltetracosa-5,9-dien-1-one.

Molecular Properties

Compound Name(5Z,9Z)-23-methyl-1-pyrrolidin-1-yltetracosa-5,9-dien-1-one
PubChem CID91705239
Molecular FormulaC29H53NO
Molecular Weight431.75 g/mol
Exact Mass431.41
IUPAC Name(5Z,9Z)-23-methyl-1-pyrrolidin-1-yltetracosa-5,9-dien-1-one
SMILESCC(C)CCCCCCCCCCCC/C=C\CC/C=C\CCCC(=O)N1CCCC1
InChIInChI=1S/C29H53NO/c1-28(2)24-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-25-29(31)30-26-22-23-27-30/h7,9,15,17,28H,3-6,8,10-14,16,18-27H2,1-2H3/b9-7-,17-15-
InChIKeyOIUCBSUCSMVXNO-UNNWTIKVSA-N
XLogP9.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.75
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z,9Z)-23-methyl-1-pyrrolidin-1-yltetracosa-5,9-dien-1-one?
The IUPAC name of (5Z,9Z)-23-methyl-1-pyrrolidin-1-yltetracosa-5,9-dien-1-one (CID 91705239) is (5Z,9Z)-23-methyl-1-pyrrolidin-1-yltetracosa-5,9-dien-1-one.
What is the SMILES notation for (5Z,9Z)-23-methyl-1-pyrrolidin-1-yltetracosa-5,9-dien-1-one?
The canonical SMILES for (5Z,9Z)-23-methyl-1-pyrrolidin-1-yltetracosa-5,9-dien-1-one is CC(C)CCCCCCCCCCCC/C=C\CC/C=C\CCCC(=O)N1CCCC1.
What is the InChIKey of (5Z,9Z)-23-methyl-1-pyrrolidin-1-yltetracosa-5,9-dien-1-one?
The InChIKey is OIUCBSUCSMVXNO-UNNWTIKVSA-N. The full InChI is InChI=1S/C29H53NO/c1-28(2)24-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-25-29(31)30-26-22-23-27-30/h7,9,15,17,28H,3-6,8,10-14,16,18-27H2,1-2H3/b9-7-,17-15-.
What are the key properties of (5Z,9Z)-23-methyl-1-pyrrolidin-1-yltetracosa-5,9-dien-1-one?
(5Z,9Z)-23-methyl-1-pyrrolidin-1-yltetracosa-5,9-dien-1-one has a molecular weight of 431.75 g/mol, XLogP of 9.01, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,9Z)-23-methyl-1-pyrrolidin-1-yltetracosa-5,9-dien-1-one is sourced from PubChem (CID 91705239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).