octan-3-yl 2-[(Z)-octadec-9-enoyl]oxyoctadecanoate

C44H84O4 — CID 139633487

IUPACoctan-3-yl 2-[(Z)-octadec-9-enoyl]oxyoctadecanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCCCC)C(=O)OC(CC)CCCCC
InChIInChI=1S/C44H84O4/c1-5-9-12-14-16-18-20-22-24-26-28-30-32-34-37-40-43(45)48-42(44(46)47-41(8-4)38-35-11-7-3)39-36-33-31-29-27-25-23-21-19-17-15-13-10-6-2/h22,24,41-42H,5-21,23,25-40H2,1-4H3/b24-22-
InChIKeyRBKDRNSJBAZDTI-GYHWCHFESA-N
MW677.15 g/mol
LogP14.71
Rot. Bonds38

About octan-3-yl 2-[(Z)-octadec-9-enoyl]oxyoctadecanoate

octan-3-yl 2-[(Z)-octadec-9-enoyl]oxyoctadecanoate (PubChem CID 139633487) has the molecular formula C44H84O4 and a molecular weight of 677.15 g/mol. Its IUPAC name is octan-3-yl 2-[(Z)-octadec-9-enoyl]oxyoctadecanoate.

Molecular Properties

Compound Nameoctan-3-yl 2-[(Z)-octadec-9-enoyl]oxyoctadecanoate
PubChem CID139633487
Molecular FormulaC44H84O4
Molecular Weight677.15 g/mol
Exact Mass676.64
IUPAC Nameoctan-3-yl 2-[(Z)-octadec-9-enoyl]oxyoctadecanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCCCC)C(=O)OC(CC)CCCCC
InChIInChI=1S/C44H84O4/c1-5-9-12-14-16-18-20-22-24-26-28-30-32-34-37-40-43(45)48-42(44(46)47-41(8-4)38-35-11-7-3)39-36-33-31-29-27-25-23-21-19-17-15-13-10-6-2/h22,24,41-42H,5-21,23,25-40H2,1-4H3/b24-22-
InChIKeyRBKDRNSJBAZDTI-GYHWCHFESA-N
XLogP14.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.15
LogP ≤ 514.71
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'}

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Related Compounds

octan-3-yl 2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoate
CID 156777285
18-[(Z)-hexadec-9-enoyl]oxyicosanoic acid
CID 134765926
20-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134739895
icosan-9-yl (Z)-docos-13-enoate
CID 25125275
2-[(Z)-hexadec-9-enoyl]oxyicosanoic acid
CID 134774812
2-[(Z)-nonadec-10-enoyl]oxydocosanoic acid
CID 171117635
2-[(Z)-octadec-9-enoyl]oxytetracosanoic acid
CID 134757105
2-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid
CID 134785536
5-[(Z)-tetracos-13-enoyl]oxyheptanoic acid
CID 138170609
16-[(Z)-pentadec-10-enoyl]oxyoctadecanoic acid
CID 134775725
12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid
CID 134740628
14-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadecanoic acid
CID 134723364

Frequently Asked Questions

What is the IUPAC name of octan-3-yl 2-[(Z)-octadec-9-enoyl]oxyoctadecanoate?
The IUPAC name of octan-3-yl 2-[(Z)-octadec-9-enoyl]oxyoctadecanoate (CID 139633487) is octan-3-yl 2-[(Z)-octadec-9-enoyl]oxyoctadecanoate.
What is the SMILES notation for octan-3-yl 2-[(Z)-octadec-9-enoyl]oxyoctadecanoate?
The canonical SMILES for octan-3-yl 2-[(Z)-octadec-9-enoyl]oxyoctadecanoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCCCC)C(=O)OC(CC)CCCCC.
What is the InChIKey of octan-3-yl 2-[(Z)-octadec-9-enoyl]oxyoctadecanoate?
The InChIKey is RBKDRNSJBAZDTI-GYHWCHFESA-N. The full InChI is InChI=1S/C44H84O4/c1-5-9-12-14-16-18-20-22-24-26-28-30-32-34-37-40-43(45)48-42(44(46)47-41(8-4)38-35-11-7-3)39-36-33-31-29-27-25-23-21-19-17-15-13-10-6-2/h22,24,41-42H,5-21,23,25-40H2,1-4H3/b24-22-.
What are the key properties of octan-3-yl 2-[(Z)-octadec-9-enoyl]oxyoctadecanoate?
octan-3-yl 2-[(Z)-octadec-9-enoyl]oxyoctadecanoate has a molecular weight of 677.15 g/mol, XLogP of 14.71, 38 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octan-3-yl 2-[(Z)-octadec-9-enoyl]oxyoctadecanoate is sourced from PubChem (CID 139633487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).