2-[(Z)-nonadec-10-enoyl]oxydocosanoic acid

C41H78O4 — CID 171117635

IUPAC2-[(Z)-nonadec-10-enoyl]oxydocosanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C41H78O4/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39(41(43)44)45-40(42)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h18,20,39H,3-17,19,21-38H2,1-2H3,(H,43,44)/b20-18-
InChIKeyKGDYEUWMLAYEKZ-ZZEZOPTASA-N
MW635.07 g/mol
LogP13.84
Rot. Bonds37

About 2-[(Z)-nonadec-10-enoyl]oxydocosanoic acid

2-[(Z)-nonadec-10-enoyl]oxydocosanoic acid (PubChem CID 171117635) has the molecular formula C41H78O4 and a molecular weight of 635.07 g/mol. Its IUPAC name is 2-[(Z)-nonadec-10-enoyl]oxydocosanoic acid.

Molecular Properties

Compound Name2-[(Z)-nonadec-10-enoyl]oxydocosanoic acid
PubChem CID171117635
Molecular FormulaC41H78O4
Molecular Weight635.07 g/mol
Exact Mass634.59
IUPAC Name2-[(Z)-nonadec-10-enoyl]oxydocosanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C41H78O4/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39(41(43)44)45-40(42)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h18,20,39H,3-17,19,21-38H2,1-2H3,(H,43,44)/b20-18-
InChIKeyKGDYEUWMLAYEKZ-ZZEZOPTASA-N
XLogP13.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.07
LogP ≤ 513.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-[(Z)-hexadec-9-enoyl]oxyicosanoic acid
CID 134774812
2-[(Z)-octadec-9-enoyl]oxytetracosanoic acid
CID 134757105
2-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid
CID 134785536
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
2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxydocosanoic acid
CID 134732124
2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypentadecanoic acid
CID 134769511
2-heptadecanoyloxytetradecanoic acid
CID 133049056
2-tetradecanoyloxytetradecanoic acid
CID 10503916
2-pentadecanoyloxytetradecanoic acid
CID 133048599

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-nonadec-10-enoyl]oxydocosanoic acid?
The IUPAC name of 2-[(Z)-nonadec-10-enoyl]oxydocosanoic acid (CID 171117635) is 2-[(Z)-nonadec-10-enoyl]oxydocosanoic acid.
What is the SMILES notation for 2-[(Z)-nonadec-10-enoyl]oxydocosanoic acid?
The canonical SMILES for 2-[(Z)-nonadec-10-enoyl]oxydocosanoic acid is CCCCCCCC/C=C\CCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-[(Z)-nonadec-10-enoyl]oxydocosanoic acid?
The InChIKey is KGDYEUWMLAYEKZ-ZZEZOPTASA-N. The full InChI is InChI=1S/C41H78O4/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39(41(43)44)45-40(42)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h18,20,39H,3-17,19,21-38H2,1-2H3,(H,43,44)/b20-18-.
What are the key properties of 2-[(Z)-nonadec-10-enoyl]oxydocosanoic acid?
2-[(Z)-nonadec-10-enoyl]oxydocosanoic acid has a molecular weight of 635.07 g/mol, XLogP of 13.84, 37 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-nonadec-10-enoyl]oxydocosanoic acid is sourced from PubChem (CID 171117635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).