1-(4-octadec-9-enoylpiperazin-1-yl)octadec-9-en-1-one

C40H74N2O2 — CID 54491403

IUPAC1-(4-octadec-9-enoylpiperazin-1-yl)octadec-9-en-1-one
SMILESCCCCCCCCC=CCCCCCCCC(=O)N1CCN(C(=O)CCCCCCCC=CCCCCCCCC)CC1
InChIInChI=1S/C40H74N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(43)41-35-37-42(38-36-41)40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-38H2,1-2H3
InChIKeyXVZBPRSKFQRNAH-UHFFFAOYSA-N
MW615.04 g/mol
LogP11.73
Rot. Bonds30

About 1-(4-octadec-9-enoylpiperazin-1-yl)octadec-9-en-1-one

1-(4-octadec-9-enoylpiperazin-1-yl)octadec-9-en-1-one (PubChem CID 54491403) has the molecular formula C40H74N2O2 and a molecular weight of 615.04 g/mol. Its IUPAC name is 1-(4-octadec-9-enoylpiperazin-1-yl)octadec-9-en-1-one.

Molecular Properties

Compound Name1-(4-octadec-9-enoylpiperazin-1-yl)octadec-9-en-1-one
PubChem CID54491403
Molecular FormulaC40H74N2O2
Molecular Weight615.04 g/mol
Exact Mass614.58
IUPAC Name1-(4-octadec-9-enoylpiperazin-1-yl)octadec-9-en-1-one
SMILESCCCCCCCCC=CCCCCCCCC(=O)N1CCN(C(=O)CCCCCCCC=CCCCCCCCC)CC1
InChIInChI=1S/C40H74N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(43)41-35-37-42(38-36-41)40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-38H2,1-2H3
InChIKeyXVZBPRSKFQRNAH-UHFFFAOYSA-N
XLogP11.73
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.04
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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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
1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
CID 550164
(5Z,9Z,17Z)-1-pyrrolidin-1-ylhexacosa-5,9,17-trien-1-one
CID 91705242
(E)-1-(4,4-dimethylpiperazin-4-ium-1-yl)octadec-9-en-1-one
CID 5475226
1-pyrrolidin-1-ylhexadec-4-en-1-one
CID 163192567
1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one
CID 4155089
1-(4-propanoylpiperazin-1-yl)tetradecan-1-one
CID 10338117
1-(4-methylpiperazin-1-yl)heptadecan-1-one
CID 10043612
1-pyrrolidin-1-ylheptadecan-1-one
CID 574649

Frequently Asked Questions

What is the IUPAC name of 1-(4-octadec-9-enoylpiperazin-1-yl)octadec-9-en-1-one?
The IUPAC name of 1-(4-octadec-9-enoylpiperazin-1-yl)octadec-9-en-1-one (CID 54491403) is 1-(4-octadec-9-enoylpiperazin-1-yl)octadec-9-en-1-one.
What is the SMILES notation for 1-(4-octadec-9-enoylpiperazin-1-yl)octadec-9-en-1-one?
The canonical SMILES for 1-(4-octadec-9-enoylpiperazin-1-yl)octadec-9-en-1-one is CCCCCCCCC=CCCCCCCCC(=O)N1CCN(C(=O)CCCCCCCC=CCCCCCCCC)CC1.
What is the InChIKey of 1-(4-octadec-9-enoylpiperazin-1-yl)octadec-9-en-1-one?
The InChIKey is XVZBPRSKFQRNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H74N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(43)41-35-37-42(38-36-41)40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-38H2,1-2H3.
What are the key properties of 1-(4-octadec-9-enoylpiperazin-1-yl)octadec-9-en-1-one?
1-(4-octadec-9-enoylpiperazin-1-yl)octadec-9-en-1-one has a molecular weight of 615.04 g/mol, XLogP of 11.73, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-octadec-9-enoylpiperazin-1-yl)octadec-9-en-1-one is sourced from PubChem (CID 54491403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).