methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-23-hydroxy-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate

C31H42O3 — CID 46846123

IUPACmethyl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-23-hydroxy-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate
SMILESCOC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/CC(C)(C)O
InChIInChI=1S/C31H42O3/c1-25(15-9-10-16-26(2)21-13-23-29(5)30(32)34-8)17-11-18-27(3)19-12-20-28(4)22-14-24-31(6,7)33/h9-23,33H,24H2,1-8H3/b10-9+,17-11+,19-12+,21-13+,22-14+,25-15+,26-16+,27-18+,28-20+,29-23+
InChIKeyHOFMPCWXVPXFTB-TYVDVHELSA-N
MW462.67 g/mol
LogP7.83
Rot. Bonds12

About methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-23-hydroxy-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate

methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-23-hydroxy-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate (PubChem CID 46846123) has the molecular formula C31H42O3 and a molecular weight of 462.67 g/mol. Its IUPAC name is methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-23-hydroxy-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate.

Molecular Properties

Compound Namemethyl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-23-hydroxy-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate
PubChem CID46846123
Molecular FormulaC31H42O3
Molecular Weight462.67 g/mol
Exact Mass462.31
IUPAC Namemethyl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-23-hydroxy-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate
SMILESCOC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/CC(C)(C)O
InChIInChI=1S/C31H42O3/c1-25(15-9-10-16-26(2)21-13-23-29(5)30(32)34-8)17-11-18-27(3)19-12-20-28(4)22-14-24-31(6,7)33/h9-23,33H,24H2,1-8H3/b10-9+,17-11+,19-12+,21-13+,22-14+,25-15+,26-16+,27-18+,28-20+,29-23+
InChIKeyHOFMPCWXVPXFTB-TYVDVHELSA-N
XLogP7.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.67
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-23-hydroxy-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-23-hydroxy-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate?
The IUPAC name of methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-23-hydroxy-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate (CID 46846123) is methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-23-hydroxy-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate.
What is the SMILES notation for methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-23-hydroxy-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate?
The canonical SMILES for methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-23-hydroxy-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate is COC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/CC(C)(C)O.
What is the InChIKey of methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-23-hydroxy-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate?
The InChIKey is HOFMPCWXVPXFTB-TYVDVHELSA-N. The full InChI is InChI=1S/C31H42O3/c1-25(15-9-10-16-26(2)21-13-23-29(5)30(32)34-8)17-11-18-27(3)19-12-20-28(4)22-14-24-31(6,7)33/h9-23,33H,24H2,1-8H3/b10-9+,17-11+,19-12+,21-13+,22-14+,25-15+,26-16+,27-18+,28-20+,29-23+.
What are the key properties of methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-23-hydroxy-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate?
methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-23-hydroxy-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate has a molecular weight of 462.67 g/mol, XLogP of 7.83, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-23-hydroxy-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate is sourced from PubChem (CID 46846123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).