octan-3-yl 2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoate

C44H82O4 — CID 156777285

IUPACoctan-3-yl 2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCCCC)C(=O)OC(CC)CCCCC
InChIInChI=1S/C44H82O4/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/h16,18,22,24,41-42H,5-15,17,19-21,23,25-40H2,1-4H3/b18-16-,24-22-
InChIKeyMPQOTPRAWXQGPW-MYSACRKYSA-N
MW675.14 g/mol
LogP14.49
Rot. Bonds37

About octan-3-yl 2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoate

octan-3-yl 2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoate (PubChem CID 156777285) has the molecular formula C44H82O4 and a molecular weight of 675.14 g/mol. Its IUPAC name is octan-3-yl 2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoate.

Molecular Properties

Compound Nameoctan-3-yl 2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoate
PubChem CID156777285
Molecular FormulaC44H82O4
Molecular Weight675.14 g/mol
Exact Mass674.62
IUPAC Nameoctan-3-yl 2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCCCC)C(=O)OC(CC)CCCCC
InChIInChI=1S/C44H82O4/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/h16,18,22,24,41-42H,5-15,17,19-21,23,25-40H2,1-4H3/b18-16-,24-22-
InChIKeyMPQOTPRAWXQGPW-MYSACRKYSA-N
XLogP14.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.14
LogP ≤ 514.49
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 octan-3-yl 2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoate with MolForge

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Related Compounds

octan-3-yl 2-[(Z)-octadec-9-enoyl]oxyoctadecanoate
CID 139633487
14-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyhexadecanoic acid
CID 134753326
14-[(13Z,16Z)-docosa-13,16-dienoyl]oxyhexadecanoic acid
CID 134780593
14-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadecanoic acid
CID 134723364
16-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyoctadecanoic acid
CID 134738229
12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid
CID 134740628
2-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyicosanoic acid
CID 134754467
2-[(13Z,16Z)-docosa-13,16-dienoyl]oxyoctadecanoic acid
CID 134737432
2-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid
CID 134734518
2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic acid
CID 134728858
5-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptanoic acid
CID 138175286
20-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134739895

Frequently Asked Questions

What is the IUPAC name of octan-3-yl 2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoate?
The IUPAC name of octan-3-yl 2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoate (CID 156777285) is octan-3-yl 2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoate.
What is the SMILES notation for octan-3-yl 2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoate?
The canonical SMILES for octan-3-yl 2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCCCC)C(=O)OC(CC)CCCCC.
What is the InChIKey of octan-3-yl 2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoate?
The InChIKey is MPQOTPRAWXQGPW-MYSACRKYSA-N. The full InChI is InChI=1S/C44H82O4/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/h16,18,22,24,41-42H,5-15,17,19-21,23,25-40H2,1-4H3/b18-16-,24-22-.
What are the key properties of octan-3-yl 2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoate?
octan-3-yl 2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoate has a molecular weight of 675.14 g/mol, XLogP of 14.49, 37 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octan-3-yl 2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoate is sourced from PubChem (CID 156777285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).