1-[3-[(2E)-3,5-dimethyltricosa-2,14,17-trien-5-yl]oxyheptyl]aziridine

C34H63NO — CID 170128148

IUPAC1-[3-[(2E)-3,5-dimethyltricosa-2,14,17-trien-5-yl]oxyheptyl]aziridine
SMILESC/C=C(\C)CC(C)(CCCCCCCCC=CCC=CCCCCC)OC(CCCC)CCN1CC1
InChIInChI=1S/C34H63NO/c1-6-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-34(5,31-32(4)8-3)36-33(25-10-7-2)26-28-35-29-30-35/h8,13-14,16-17,33H,6-7,9-12,15,18-31H2,1-5H3/b14-13?,17-16?,32-8+
InChIKeyXZLFSEXAYAWYQW-ZMZMZUPOSA-N
MW501.88 g/mol
LogP10.59
Rot. Bonds25

About 1-[3-[(2E)-3,5-dimethyltricosa-2,14,17-trien-5-yl]oxyheptyl]aziridine

1-[3-[(2E)-3,5-dimethyltricosa-2,14,17-trien-5-yl]oxyheptyl]aziridine (PubChem CID 170128148) has the molecular formula C34H63NO and a molecular weight of 501.88 g/mol. Its IUPAC name is 1-[3-[(2E)-3,5-dimethyltricosa-2,14,17-trien-5-yl]oxyheptyl]aziridine.

Molecular Properties

Compound Name1-[3-[(2E)-3,5-dimethyltricosa-2,14,17-trien-5-yl]oxyheptyl]aziridine
PubChem CID170128148
Molecular FormulaC34H63NO
Molecular Weight501.88 g/mol
Exact Mass501.49
IUPAC Name1-[3-[(2E)-3,5-dimethyltricosa-2,14,17-trien-5-yl]oxyheptyl]aziridine
SMILESC/C=C(\C)CC(C)(CCCCCCCCC=CCC=CCCCCC)OC(CCCC)CCN1CC1
InChIInChI=1S/C34H63NO/c1-6-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-34(5,31-32(4)8-3)36-33(25-10-7-2)26-28-35-29-30-35/h8,13-14,16-17,33H,6-7,9-12,15,18-31H2,1-5H3/b14-13?,17-16?,32-8+
InChIKeyXZLFSEXAYAWYQW-ZMZMZUPOSA-N
XLogP10.59
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.88
LogP ≤ 510.59
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2E)-3,5-dimethyltricosa-2,14,17-trien-5-yl]oxyheptyl]aziridine?
The IUPAC name of 1-[3-[(2E)-3,5-dimethyltricosa-2,14,17-trien-5-yl]oxyheptyl]aziridine (CID 170128148) is 1-[3-[(2E)-3,5-dimethyltricosa-2,14,17-trien-5-yl]oxyheptyl]aziridine.
What is the SMILES notation for 1-[3-[(2E)-3,5-dimethyltricosa-2,14,17-trien-5-yl]oxyheptyl]aziridine?
The canonical SMILES for 1-[3-[(2E)-3,5-dimethyltricosa-2,14,17-trien-5-yl]oxyheptyl]aziridine is C/C=C(\C)CC(C)(CCCCCCCCC=CCC=CCCCCC)OC(CCCC)CCN1CC1.
What is the InChIKey of 1-[3-[(2E)-3,5-dimethyltricosa-2,14,17-trien-5-yl]oxyheptyl]aziridine?
The InChIKey is XZLFSEXAYAWYQW-ZMZMZUPOSA-N. The full InChI is InChI=1S/C34H63NO/c1-6-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-34(5,31-32(4)8-3)36-33(25-10-7-2)26-28-35-29-30-35/h8,13-14,16-17,33H,6-7,9-12,15,18-31H2,1-5H3/b14-13?,17-16?,32-8+.
What are the key properties of 1-[3-[(2E)-3,5-dimethyltricosa-2,14,17-trien-5-yl]oxyheptyl]aziridine?
1-[3-[(2E)-3,5-dimethyltricosa-2,14,17-trien-5-yl]oxyheptyl]aziridine has a molecular weight of 501.88 g/mol, XLogP of 10.59, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2E)-3,5-dimethyltricosa-2,14,17-trien-5-yl]oxyheptyl]aziridine is sourced from PubChem (CID 170128148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).