[11-oxo-5-(6-oxooct-7-enyl)-5-(4-prop-2-enoyloxybutyl)tridec-12-enyl] prop-2-enoate

C31H48O6 — CID 155337384

IUPAC[11-oxo-5-(6-oxooct-7-enyl)-5-(4-prop-2-enoyloxybutyl)tridec-12-enyl] prop-2-enoate
SMILESC=CC(=O)CCCCCC(CCCCCC(=O)C=C)(CCCCOC(=O)C=C)CCCCOC(=O)C=C
InChIInChI=1S/C31H48O6/c1-5-27(32)19-11-9-13-21-31(22-14-10-12-20-28(33)6-2,23-15-17-25-36-29(34)7-3)24-16-18-26-37-30(35)8-4/h5-8H,1-4,9-26H2
InChIKeyPRRKBTWBNYJBOP-UHFFFAOYSA-N
MW516.72 g/mol
LogP7.18
Rot. Bonds26

About [11-oxo-5-(6-oxooct-7-enyl)-5-(4-prop-2-enoyloxybutyl)tridec-12-enyl] prop-2-enoate

[11-oxo-5-(6-oxooct-7-enyl)-5-(4-prop-2-enoyloxybutyl)tridec-12-enyl] prop-2-enoate (PubChem CID 155337384) has the molecular formula C31H48O6 and a molecular weight of 516.72 g/mol. Its IUPAC name is [11-oxo-5-(6-oxooct-7-enyl)-5-(4-prop-2-enoyloxybutyl)tridec-12-enyl] prop-2-enoate.

Molecular Properties

Compound Name[11-oxo-5-(6-oxooct-7-enyl)-5-(4-prop-2-enoyloxybutyl)tridec-12-enyl] prop-2-enoate
PubChem CID155337384
Molecular FormulaC31H48O6
Molecular Weight516.72 g/mol
Exact Mass516.35
IUPAC Name[11-oxo-5-(6-oxooct-7-enyl)-5-(4-prop-2-enoyloxybutyl)tridec-12-enyl] prop-2-enoate
SMILESC=CC(=O)CCCCCC(CCCCCC(=O)C=C)(CCCCOC(=O)C=C)CCCCOC(=O)C=C
InChIInChI=1S/C31H48O6/c1-5-27(32)19-11-9-13-21-31(22-14-10-12-20-28(33)6-2,23-15-17-25-36-29(34)7-3)24-16-18-26-37-30(35)8-4/h5-8H,1-4,9-26H2
InChIKeyPRRKBTWBNYJBOP-UHFFFAOYSA-N
XLogP7.18
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.72
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [11-oxo-5-(6-oxooct-7-enyl)-5-(4-prop-2-enoyloxybutyl)tridec-12-enyl] prop-2-enoate?
The IUPAC name of [11-oxo-5-(6-oxooct-7-enyl)-5-(4-prop-2-enoyloxybutyl)tridec-12-enyl] prop-2-enoate (CID 155337384) is [11-oxo-5-(6-oxooct-7-enyl)-5-(4-prop-2-enoyloxybutyl)tridec-12-enyl] prop-2-enoate.
What is the SMILES notation for [11-oxo-5-(6-oxooct-7-enyl)-5-(4-prop-2-enoyloxybutyl)tridec-12-enyl] prop-2-enoate?
The canonical SMILES for [11-oxo-5-(6-oxooct-7-enyl)-5-(4-prop-2-enoyloxybutyl)tridec-12-enyl] prop-2-enoate is C=CC(=O)CCCCCC(CCCCCC(=O)C=C)(CCCCOC(=O)C=C)CCCCOC(=O)C=C.
What is the InChIKey of [11-oxo-5-(6-oxooct-7-enyl)-5-(4-prop-2-enoyloxybutyl)tridec-12-enyl] prop-2-enoate?
The InChIKey is PRRKBTWBNYJBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O6/c1-5-27(32)19-11-9-13-21-31(22-14-10-12-20-28(33)6-2,23-15-17-25-36-29(34)7-3)24-16-18-26-37-30(35)8-4/h5-8H,1-4,9-26H2.
What are the key properties of [11-oxo-5-(6-oxooct-7-enyl)-5-(4-prop-2-enoyloxybutyl)tridec-12-enyl] prop-2-enoate?
[11-oxo-5-(6-oxooct-7-enyl)-5-(4-prop-2-enoyloxybutyl)tridec-12-enyl] prop-2-enoate has a molecular weight of 516.72 g/mol, XLogP of 7.18, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [11-oxo-5-(6-oxooct-7-enyl)-5-(4-prop-2-enoyloxybutyl)tridec-12-enyl] prop-2-enoate is sourced from PubChem (CID 155337384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).