octadecanoyl (9Z,12Z)-32-methyltritriaconta-9,12-dienoate

C52H98O3 — CID 141045889

IUPACoctadecanoyl (9Z,12Z)-32-methyltritriaconta-9,12-dienoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C52H98O3/c1-4-5-6-7-8-9-10-11-26-30-33-36-39-42-45-48-51(53)55-52(54)49-46-43-40-37-34-31-28-25-23-21-19-17-15-13-12-14-16-18-20-22-24-27-29-32-35-38-41-44-47-50(2)3/h19,21,25,28,50H,4-18,20,22-24,26-27,29-49H2,1-3H3/b21-19-,28-25-
InChIKeyWDOUFTIHFWBABP-UHCXZRFGSA-N
MW771.35 g/mol
LogP18.23
Rot. Bonds45

About octadecanoyl (9Z,12Z)-32-methyltritriaconta-9,12-dienoate

octadecanoyl (9Z,12Z)-32-methyltritriaconta-9,12-dienoate (PubChem CID 141045889) has the molecular formula C52H98O3 and a molecular weight of 771.35 g/mol. Its IUPAC name is octadecanoyl (9Z,12Z)-32-methyltritriaconta-9,12-dienoate.

Molecular Properties

Compound Nameoctadecanoyl (9Z,12Z)-32-methyltritriaconta-9,12-dienoate
PubChem CID141045889
Molecular FormulaC52H98O3
Molecular Weight771.35 g/mol
Exact Mass770.75
IUPAC Nameoctadecanoyl (9Z,12Z)-32-methyltritriaconta-9,12-dienoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C52H98O3/c1-4-5-6-7-8-9-10-11-26-30-33-36-39-42-45-48-51(53)55-52(54)49-46-43-40-37-34-31-28-25-23-21-19-17-15-13-12-14-16-18-20-22-24-27-29-32-35-38-41-44-47-50(2)3/h19,21,25,28,50H,4-18,20,22-24,26-27,29-49H2,1-3H3/b21-19-,28-25-
InChIKeyWDOUFTIHFWBABP-UHCXZRFGSA-N
XLogP18.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds45
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.35
LogP ≤ 518.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze octadecanoyl (9Z,12Z)-32-methyltritriaconta-9,12-dienoate with MolForge

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Related Compounds

[(6E,9E,12E)-octadeca-6,9,12-trienoyl] (6E,9E,12E)-octadeca-6,9,12-trienoate
CID 87579236
28-methylnonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166098127
38-methylnonatriacontyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166098414
dodecanoyl 16-methylheptadecanoate
CID 141056347
acetic acid;decanoyl (9Z,12Z)-octadeca-9,12-dienoate;hexadecanoic acid;(Z,12R)-12-hydroxyoctadec-9-enoic acid;8-methylnonanoic acid;octanoic acid
CID 173457225
nonadecyl (9Z,12Z)-17-methyloctadeca-9,12-dienoate
CID 174214935
[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
CID 14636330
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
2,6,10,15,19,23-hexamethyltetracosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 172562042
[(Z)-octadec-11-enoyl] 12-hydroxyoctadecanoate
CID 174817373

Frequently Asked Questions

What is the IUPAC name of octadecanoyl (9Z,12Z)-32-methyltritriaconta-9,12-dienoate?
The IUPAC name of octadecanoyl (9Z,12Z)-32-methyltritriaconta-9,12-dienoate (CID 141045889) is octadecanoyl (9Z,12Z)-32-methyltritriaconta-9,12-dienoate.
What is the SMILES notation for octadecanoyl (9Z,12Z)-32-methyltritriaconta-9,12-dienoate?
The canonical SMILES for octadecanoyl (9Z,12Z)-32-methyltritriaconta-9,12-dienoate is CCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of octadecanoyl (9Z,12Z)-32-methyltritriaconta-9,12-dienoate?
The InChIKey is WDOUFTIHFWBABP-UHCXZRFGSA-N. The full InChI is InChI=1S/C52H98O3/c1-4-5-6-7-8-9-10-11-26-30-33-36-39-42-45-48-51(53)55-52(54)49-46-43-40-37-34-31-28-25-23-21-19-17-15-13-12-14-16-18-20-22-24-27-29-32-35-38-41-44-47-50(2)3/h19,21,25,28,50H,4-18,20,22-24,26-27,29-49H2,1-3H3/b21-19-,28-25-.
What are the key properties of octadecanoyl (9Z,12Z)-32-methyltritriaconta-9,12-dienoate?
octadecanoyl (9Z,12Z)-32-methyltritriaconta-9,12-dienoate has a molecular weight of 771.35 g/mol, XLogP of 18.23, 45 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecanoyl (9Z,12Z)-32-methyltritriaconta-9,12-dienoate is sourced from PubChem (CID 141045889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).