methyl (5Z,8Z,10S,14Z)-11,12-dicyclopropyl-10-hydroxyicosa-5,8,14-trienoate

C27H44O3 — CID 10341876

IUPACmethyl (5Z,8Z,10S,14Z)-11,12-dicyclopropyl-10-hydroxyicosa-5,8,14-trienoate
SMILESCCCCC/C=C\CC(C1CC1)C(C1CC1)[C@@H](O)/C=C\C/C=C\CCCC(=O)OC
InChIInChI=1S/C27H44O3/c1-3-4-5-6-9-12-15-24(22-18-19-22)27(23-20-21-23)25(28)16-13-10-7-8-11-14-17-26(29)30-2/h7-9,12-13,16,22-25,27-28H,3-6,10-11,14-15,17-21H2,1-2H3/b8-7-,12-9-,16-13-/t24?,25-,27?/m0/s1
InChIKeyODNVBPFEZJHAAU-OBNWJGEWSA-N
MW416.65 g/mol
LogP6.77
Rot. Bonds17

About methyl (5Z,8Z,10S,14Z)-11,12-dicyclopropyl-10-hydroxyicosa-5,8,14-trienoate

methyl (5Z,8Z,10S,14Z)-11,12-dicyclopropyl-10-hydroxyicosa-5,8,14-trienoate (PubChem CID 10341876) has the molecular formula C27H44O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is methyl (5Z,8Z,10S,14Z)-11,12-dicyclopropyl-10-hydroxyicosa-5,8,14-trienoate.

Molecular Properties

Compound Namemethyl (5Z,8Z,10S,14Z)-11,12-dicyclopropyl-10-hydroxyicosa-5,8,14-trienoate
PubChem CID10341876
Molecular FormulaC27H44O3
Molecular Weight416.65 g/mol
Exact Mass416.33
IUPAC Namemethyl (5Z,8Z,10S,14Z)-11,12-dicyclopropyl-10-hydroxyicosa-5,8,14-trienoate
SMILESCCCCC/C=C\CC(C1CC1)C(C1CC1)[C@@H](O)/C=C\C/C=C\CCCC(=O)OC
InChIInChI=1S/C27H44O3/c1-3-4-5-6-9-12-15-24(22-18-19-22)27(23-20-21-23)25(28)16-13-10-7-8-11-14-17-26(29)30-2/h7-9,12-13,16,22-25,27-28H,3-6,10-11,14-15,17-21H2,1-2H3/b8-7-,12-9-,16-13-/t24?,25-,27?/m0/s1
InChIKeyODNVBPFEZJHAAU-OBNWJGEWSA-N
XLogP6.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 56.77
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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Frequently Asked Questions

What is the IUPAC name of methyl (5Z,8Z,10S,14Z)-11,12-dicyclopropyl-10-hydroxyicosa-5,8,14-trienoate?
The IUPAC name of methyl (5Z,8Z,10S,14Z)-11,12-dicyclopropyl-10-hydroxyicosa-5,8,14-trienoate (CID 10341876) is methyl (5Z,8Z,10S,14Z)-11,12-dicyclopropyl-10-hydroxyicosa-5,8,14-trienoate.
What is the SMILES notation for methyl (5Z,8Z,10S,14Z)-11,12-dicyclopropyl-10-hydroxyicosa-5,8,14-trienoate?
The canonical SMILES for methyl (5Z,8Z,10S,14Z)-11,12-dicyclopropyl-10-hydroxyicosa-5,8,14-trienoate is CCCCC/C=C\CC(C1CC1)C(C1CC1)[C@@H](O)/C=C\C/C=C\CCCC(=O)OC.
What is the InChIKey of methyl (5Z,8Z,10S,14Z)-11,12-dicyclopropyl-10-hydroxyicosa-5,8,14-trienoate?
The InChIKey is ODNVBPFEZJHAAU-OBNWJGEWSA-N. The full InChI is InChI=1S/C27H44O3/c1-3-4-5-6-9-12-15-24(22-18-19-22)27(23-20-21-23)25(28)16-13-10-7-8-11-14-17-26(29)30-2/h7-9,12-13,16,22-25,27-28H,3-6,10-11,14-15,17-21H2,1-2H3/b8-7-,12-9-,16-13-/t24?,25-,27?/m0/s1.
What are the key properties of methyl (5Z,8Z,10S,14Z)-11,12-dicyclopropyl-10-hydroxyicosa-5,8,14-trienoate?
methyl (5Z,8Z,10S,14Z)-11,12-dicyclopropyl-10-hydroxyicosa-5,8,14-trienoate has a molecular weight of 416.65 g/mol, XLogP of 6.77, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z,8Z,10S,14Z)-11,12-dicyclopropyl-10-hydroxyicosa-5,8,14-trienoate is sourced from PubChem (CID 10341876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).