(5E,9E,13E,19E,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,9,13,19,26,30-hexaen-3-one

C41H70O2 — CID 5289391

IUPAC(5E,9E,13E,19E,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,9,13,19,26,30-hexaen-3-one
SMILESCOC(C)(C)C(=O)C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCCC/C(C)=C/CCC(C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C41H70O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h19,23-25,29,31,37H,12-18,20-22,26-28,30,32H2,1-11H3/b34-23+,35-24+,36-25+,38-29+,39-31+
InChIKeyGWQAMGYOEYXWJF-BURFSQMASA-N
MW595.01 g/mol
LogP13.17
Rot. Bonds24

About (5E,9E,13E,19E,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,9,13,19,26,30-hexaen-3-one

(5E,9E,13E,19E,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,9,13,19,26,30-hexaen-3-one (PubChem CID 5289391) has the molecular formula C41H70O2 and a molecular weight of 595.01 g/mol. Its IUPAC name is (5E,9E,13E,19E,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,9,13,19,26,30-hexaen-3-one.

Molecular Properties

Compound Name(5E,9E,13E,19E,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,9,13,19,26,30-hexaen-3-one
PubChem CID5289391
Molecular FormulaC41H70O2
Molecular Weight595.01 g/mol
Exact Mass594.54
IUPAC Name(5E,9E,13E,19E,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,9,13,19,26,30-hexaen-3-one
SMILESCOC(C)(C)C(=O)C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCCC/C(C)=C/CCC(C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C41H70O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h19,23-25,29,31,37H,12-18,20-22,26-28,30,32H2,1-11H3/b34-23+,35-24+,36-25+,38-29+,39-31+
InChIKeyGWQAMGYOEYXWJF-BURFSQMASA-N
XLogP13.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.01
LogP ≤ 513.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (5E,9E,13E,19E,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,9,13,19,26,30-hexaen-3-one?
The IUPAC name of (5E,9E,13E,19E,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,9,13,19,26,30-hexaen-3-one (CID 5289391) is (5E,9E,13E,19E,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,9,13,19,26,30-hexaen-3-one.
What is the SMILES notation for (5E,9E,13E,19E,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,9,13,19,26,30-hexaen-3-one?
The canonical SMILES for (5E,9E,13E,19E,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,9,13,19,26,30-hexaen-3-one is COC(C)(C)C(=O)C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCCC/C(C)=C/CCC(C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (5E,9E,13E,19E,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,9,13,19,26,30-hexaen-3-one?
The InChIKey is GWQAMGYOEYXWJF-BURFSQMASA-N. The full InChI is InChI=1S/C41H70O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h19,23-25,29,31,37H,12-18,20-22,26-28,30,32H2,1-11H3/b34-23+,35-24+,36-25+,38-29+,39-31+.
What are the key properties of (5E,9E,13E,19E,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,9,13,19,26,30-hexaen-3-one?
(5E,9E,13E,19E,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,9,13,19,26,30-hexaen-3-one has a molecular weight of 595.01 g/mol, XLogP of 13.17, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,9E,13E,19E,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,9,13,19,26,30-hexaen-3-one is sourced from PubChem (CID 5289391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).