methyl (4Z,7Z,10Z,13Z)-13-acetyl-16-hydroxy-15-methoxyhexadeca-4,7,10,13-tetraenoate

C20H30O5 — CID 59265208

IUPACmethyl (4Z,7Z,10Z,13Z)-13-acetyl-16-hydroxy-15-methoxyhexadeca-4,7,10,13-tetraenoate
SMILESCOC(=O)CC/C=C\C/C=C\C/C=C\C/C(=C/C(CO)OC)C(C)=O
InChIInChI=1S/C20H30O5/c1-17(22)18(15-19(16-21)24-2)13-11-9-7-5-4-6-8-10-12-14-20(23)25-3/h4-5,8-11,15,19,21H,6-7,12-14,16H2,1-3H3/b5-4-,10-8-,11-9-,18-15-
InChIKeyPAFCEGVYVKEOHC-IJYCNQRNSA-N
MW350.46 g/mol
LogP3.30
Rot. Bonds13

About methyl (4Z,7Z,10Z,13Z)-13-acetyl-16-hydroxy-15-methoxyhexadeca-4,7,10,13-tetraenoate

methyl (4Z,7Z,10Z,13Z)-13-acetyl-16-hydroxy-15-methoxyhexadeca-4,7,10,13-tetraenoate (PubChem CID 59265208) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is methyl (4Z,7Z,10Z,13Z)-13-acetyl-16-hydroxy-15-methoxyhexadeca-4,7,10,13-tetraenoate.

Molecular Properties

Compound Namemethyl (4Z,7Z,10Z,13Z)-13-acetyl-16-hydroxy-15-methoxyhexadeca-4,7,10,13-tetraenoate
PubChem CID59265208
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Namemethyl (4Z,7Z,10Z,13Z)-13-acetyl-16-hydroxy-15-methoxyhexadeca-4,7,10,13-tetraenoate
SMILESCOC(=O)CC/C=C\C/C=C\C/C=C\C/C(=C/C(CO)OC)C(C)=O
InChIInChI=1S/C20H30O5/c1-17(22)18(15-19(16-21)24-2)13-11-9-7-5-4-6-8-10-12-14-20(23)25-3/h4-5,8-11,15,19,21H,6-7,12-14,16H2,1-3H3/b5-4-,10-8-,11-9-,18-15-
InChIKeyPAFCEGVYVKEOHC-IJYCNQRNSA-N
XLogP3.30
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4Z,7Z,10Z,13Z)-13-acetyl-16-hydroxy-15-methoxyhexadeca-4,7,10,13-tetraenoate?
The IUPAC name of methyl (4Z,7Z,10Z,13Z)-13-acetyl-16-hydroxy-15-methoxyhexadeca-4,7,10,13-tetraenoate (CID 59265208) is methyl (4Z,7Z,10Z,13Z)-13-acetyl-16-hydroxy-15-methoxyhexadeca-4,7,10,13-tetraenoate.
What is the SMILES notation for methyl (4Z,7Z,10Z,13Z)-13-acetyl-16-hydroxy-15-methoxyhexadeca-4,7,10,13-tetraenoate?
The canonical SMILES for methyl (4Z,7Z,10Z,13Z)-13-acetyl-16-hydroxy-15-methoxyhexadeca-4,7,10,13-tetraenoate is COC(=O)CC/C=C\C/C=C\C/C=C\C/C(=C/C(CO)OC)C(C)=O.
What is the InChIKey of methyl (4Z,7Z,10Z,13Z)-13-acetyl-16-hydroxy-15-methoxyhexadeca-4,7,10,13-tetraenoate?
The InChIKey is PAFCEGVYVKEOHC-IJYCNQRNSA-N. The full InChI is InChI=1S/C20H30O5/c1-17(22)18(15-19(16-21)24-2)13-11-9-7-5-4-6-8-10-12-14-20(23)25-3/h4-5,8-11,15,19,21H,6-7,12-14,16H2,1-3H3/b5-4-,10-8-,11-9-,18-15-.
What are the key properties of methyl (4Z,7Z,10Z,13Z)-13-acetyl-16-hydroxy-15-methoxyhexadeca-4,7,10,13-tetraenoate?
methyl (4Z,7Z,10Z,13Z)-13-acetyl-16-hydroxy-15-methoxyhexadeca-4,7,10,13-tetraenoate has a molecular weight of 350.46 g/mol, XLogP of 3.30, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z,7Z,10Z,13Z)-13-acetyl-16-hydroxy-15-methoxyhexadeca-4,7,10,13-tetraenoate is sourced from PubChem (CID 59265208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).