[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate

C40H72O4 — CID 5355450

IUPAC[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC/C=C\COC(=O)CCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C40H72O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39(41)43-37-33-34-38-44-40(42)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,33-34H,3-16,21-32,35-38H2,1-2H3/b19-17-,20-18+,34-33-
InChIKeyKLGJRKDHQOUSQV-AHSAGBTISA-N
MW617.01 g/mol
LogP12.70
Rot. Bonds34

About [(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate

[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate (PubChem CID 5355450) has the molecular formula C40H72O4 and a molecular weight of 617.01 g/mol. Its IUPAC name is [(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate
PubChem CID5355450
Molecular FormulaC40H72O4
Molecular Weight617.01 g/mol
Exact Mass616.54
IUPAC Name[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC/C=C\COC(=O)CCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C40H72O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39(41)43-37-33-34-38-44-40(42)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,33-34H,3-16,21-32,35-38H2,1-2H3/b19-17-,20-18+,34-33-
InChIKeyKLGJRKDHQOUSQV-AHSAGBTISA-N
XLogP12.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.01
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate with MolForge

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Related Compounds

oct-2-enyl hexadecanoate
CID 154498237
[(Z)-non-2-enyl] decanoate
CID 88564768
bis[(E)-pentadec-2-enyl] butanedioate
CID 87799324
7-[(Z)-non-2-enoxy]-7-oxoheptanoic acid
CID 155235780
[(Z)-non-2-enyl] octanoate;octanoic acid
CID 175155639
[(E)-hex-2-enyl] hexacosanoate
CID 102118773
[(E)-dec-2-enyl] butanoate
CID 91749795
[(E)-non-2-enyl] 4-bromobutanoate
CID 156692547
[(Z)-non-2-enyl] 5-methoxypentanoate
CID 153434938
bis(undec-2-enyl) 7-hydroxytridecanedioate
CID 123671747
1-O-[(E)-dec-4-enyl] 4-O-[(E)-dodec-2-enyl] butanedioate
CID 91715869
4-octadec-2-enoxy-4-oxobutanoic acid
CID 54223186

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate?
The IUPAC name of [(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate (CID 5355450) is [(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate?
The canonical SMILES for [(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC/C=C\COC(=O)CCCCCCC/C=C/CCCCCCCC.
What is the InChIKey of [(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate?
The InChIKey is KLGJRKDHQOUSQV-AHSAGBTISA-N. The full InChI is InChI=1S/C40H72O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39(41)43-37-33-34-38-44-40(42)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,33-34H,3-16,21-32,35-38H2,1-2H3/b19-17-,20-18+,34-33-.
What are the key properties of [(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate?
[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate has a molecular weight of 617.01 g/mol, XLogP of 12.70, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 5355450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).