10-(3,17-dimethylicosa-2,5,8,11,13,14-hexaenoyloxy)-3-methyldecanoic acid

C33H52O4 — CID 123797002

IUPAC10-(3,17-dimethylicosa-2,5,8,11,13,14-hexaenoyloxy)-3-methyldecanoic acid
SMILESCCCC(C)CC=C=CC=CCC=CCC=CCC(C)=CC(=O)OCCCCCCCC(C)CC(=O)O
InChIInChI=1S/C33H52O4/c1-5-22-29(2)23-18-14-11-9-7-6-8-10-12-15-20-25-31(4)28-33(36)37-26-21-17-13-16-19-24-30(3)27-32(34)35/h7-11,15,18,20,28-30H,5-6,12-13,16-17,19,21-27H2,1-4H3,(H,34,35)
InChIKeyIBZJCSBFLIMVFS-UHFFFAOYSA-N
MW512.78 g/mol
LogP9.30
Rot. Bonds22

About 10-(3,17-dimethylicosa-2,5,8,11,13,14-hexaenoyloxy)-3-methyldecanoic acid

10-(3,17-dimethylicosa-2,5,8,11,13,14-hexaenoyloxy)-3-methyldecanoic acid (PubChem CID 123797002) has the molecular formula C33H52O4 and a molecular weight of 512.78 g/mol. Its IUPAC name is 10-(3,17-dimethylicosa-2,5,8,11,13,14-hexaenoyloxy)-3-methyldecanoic acid.

Molecular Properties

Compound Name10-(3,17-dimethylicosa-2,5,8,11,13,14-hexaenoyloxy)-3-methyldecanoic acid
PubChem CID123797002
Molecular FormulaC33H52O4
Molecular Weight512.78 g/mol
Exact Mass512.39
IUPAC Name10-(3,17-dimethylicosa-2,5,8,11,13,14-hexaenoyloxy)-3-methyldecanoic acid
SMILESCCCC(C)CC=C=CC=CCC=CCC=CCC(C)=CC(=O)OCCCCCCCC(C)CC(=O)O
InChIInChI=1S/C33H52O4/c1-5-22-29(2)23-18-14-11-9-7-6-8-10-12-15-20-25-31(4)28-33(36)37-26-21-17-13-16-19-24-30(3)27-32(34)35/h7-11,15,18,20,28-30H,5-6,12-13,16-17,19,21-27H2,1-4H3,(H,34,35)
InChIKeyIBZJCSBFLIMVFS-UHFFFAOYSA-N
XLogP9.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.78
LogP ≤ 59.30
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(3,17-dimethylicosa-2,5,8,11,13,14-hexaenoyloxy)-3-methyldecanoic acid?
The IUPAC name of 10-(3,17-dimethylicosa-2,5,8,11,13,14-hexaenoyloxy)-3-methyldecanoic acid (CID 123797002) is 10-(3,17-dimethylicosa-2,5,8,11,13,14-hexaenoyloxy)-3-methyldecanoic acid.
What is the SMILES notation for 10-(3,17-dimethylicosa-2,5,8,11,13,14-hexaenoyloxy)-3-methyldecanoic acid?
The canonical SMILES for 10-(3,17-dimethylicosa-2,5,8,11,13,14-hexaenoyloxy)-3-methyldecanoic acid is CCCC(C)CC=C=CC=CCC=CCC=CCC(C)=CC(=O)OCCCCCCCC(C)CC(=O)O.
What is the InChIKey of 10-(3,17-dimethylicosa-2,5,8,11,13,14-hexaenoyloxy)-3-methyldecanoic acid?
The InChIKey is IBZJCSBFLIMVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O4/c1-5-22-29(2)23-18-14-11-9-7-6-8-10-12-15-20-25-31(4)28-33(36)37-26-21-17-13-16-19-24-30(3)27-32(34)35/h7-11,15,18,20,28-30H,5-6,12-13,16-17,19,21-27H2,1-4H3,(H,34,35).
What are the key properties of 10-(3,17-dimethylicosa-2,5,8,11,13,14-hexaenoyloxy)-3-methyldecanoic acid?
10-(3,17-dimethylicosa-2,5,8,11,13,14-hexaenoyloxy)-3-methyldecanoic acid has a molecular weight of 512.78 g/mol, XLogP of 9.30, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3,17-dimethylicosa-2,5,8,11,13,14-hexaenoyloxy)-3-methyldecanoic acid is sourced from PubChem (CID 123797002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).