2-[(6E,10E,14E,18E,22E)-3-hydroxy-3,7,11,15,19,23,27-heptamethyloctacosa-6,10,14,18,22,26-hexaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

C44H68O5 — CID 5366195

IUPAC2-[(6E,10E,14E,18E,22E)-3-hydroxy-3,7,11,15,19,23,27-heptamethyloctacosa-6,10,14,18,22,26-hexaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCC(C)(O)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O
InChIInChI=1S/C44H68O5/c1-32(2)18-12-19-33(3)20-13-21-34(4)22-14-23-35(5)24-15-25-36(6)26-16-27-37(7)28-17-30-44(9,47)31-29-39-38(8)40(45)42(48-10)43(49-11)41(39)46/h18,20,22,24,26,28,47H,12-17,19,21,23,25,27,29-31H2,1-11H3/b33-20+,34-22+,35-24+,36-26+,37-28+
InChIKeyPLNVEKPYRYVQJV-UCDCYZMMSA-N
MW677.02 g/mol
LogP11.87
Rot. Bonds23

About 2-[(6E,10E,14E,18E,22E)-3-hydroxy-3,7,11,15,19,23,27-heptamethyloctacosa-6,10,14,18,22,26-hexaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

2-[(6E,10E,14E,18E,22E)-3-hydroxy-3,7,11,15,19,23,27-heptamethyloctacosa-6,10,14,18,22,26-hexaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 5366195) has the molecular formula C44H68O5 and a molecular weight of 677.02 g/mol. Its IUPAC name is 2-[(6E,10E,14E,18E,22E)-3-hydroxy-3,7,11,15,19,23,27-heptamethyloctacosa-6,10,14,18,22,26-hexaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(6E,10E,14E,18E,22E)-3-hydroxy-3,7,11,15,19,23,27-heptamethyloctacosa-6,10,14,18,22,26-hexaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID5366195
Molecular FormulaC44H68O5
Molecular Weight677.02 g/mol
Exact Mass676.51
IUPAC Name2-[(6E,10E,14E,18E,22E)-3-hydroxy-3,7,11,15,19,23,27-heptamethyloctacosa-6,10,14,18,22,26-hexaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCC(C)(O)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O
InChIInChI=1S/C44H68O5/c1-32(2)18-12-19-33(3)20-13-21-34(4)22-14-23-35(5)24-15-25-36(6)26-16-27-37(7)28-17-30-44(9,47)31-29-39-38(8)40(45)42(48-10)43(49-11)41(39)46/h18,20,22,24,26,28,47H,12-17,19,21,23,25,27,29-31H2,1-11H3/b33-20+,34-22+,35-24+,36-26+,37-28+
InChIKeyPLNVEKPYRYVQJV-UCDCYZMMSA-N
XLogP11.87
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.02
LogP ≤ 511.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(6E,10E,14E,18E,22E)-3-hydroxy-3,7,11,15,19,23,27-heptamethyloctacosa-6,10,14,18,22,26-hexaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(6E,10E,14E,18E,22E)-3-hydroxy-3,7,11,15,19,23,27-heptamethyloctacosa-6,10,14,18,22,26-hexaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(6E,10E,14E,18E,22E)-3-hydroxy-3,7,11,15,19,23,27-heptamethyloctacosa-6,10,14,18,22,26-hexaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 5366195) is 2-[(6E,10E,14E,18E,22E)-3-hydroxy-3,7,11,15,19,23,27-heptamethyloctacosa-6,10,14,18,22,26-hexaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(6E,10E,14E,18E,22E)-3-hydroxy-3,7,11,15,19,23,27-heptamethyloctacosa-6,10,14,18,22,26-hexaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(6E,10E,14E,18E,22E)-3-hydroxy-3,7,11,15,19,23,27-heptamethyloctacosa-6,10,14,18,22,26-hexaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(CCC(C)(O)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O.
What is the InChIKey of 2-[(6E,10E,14E,18E,22E)-3-hydroxy-3,7,11,15,19,23,27-heptamethyloctacosa-6,10,14,18,22,26-hexaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is PLNVEKPYRYVQJV-UCDCYZMMSA-N. The full InChI is InChI=1S/C44H68O5/c1-32(2)18-12-19-33(3)20-13-21-34(4)22-14-23-35(5)24-15-25-36(6)26-16-27-37(7)28-17-30-44(9,47)31-29-39-38(8)40(45)42(48-10)43(49-11)41(39)46/h18,20,22,24,26,28,47H,12-17,19,21,23,25,27,29-31H2,1-11H3/b33-20+,34-22+,35-24+,36-26+,37-28+.
What are the key properties of 2-[(6E,10E,14E,18E,22E)-3-hydroxy-3,7,11,15,19,23,27-heptamethyloctacosa-6,10,14,18,22,26-hexaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
2-[(6E,10E,14E,18E,22E)-3-hydroxy-3,7,11,15,19,23,27-heptamethyloctacosa-6,10,14,18,22,26-hexaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 677.02 g/mol, XLogP of 11.87, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6E,10E,14E,18E,22E)-3-hydroxy-3,7,11,15,19,23,27-heptamethyloctacosa-6,10,14,18,22,26-hexaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 5366195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).