(10E,14E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-10,14,19,26,30-pentaen-3-one

C41H72O2 — CID 172908659

IUPAC(10E,14E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-10,14,19,26,30-pentaen-3-one
SMILESCOC(C)(C)C(=O)CCC(C)CCC/C(C)=C/CC/C(C)=C/CCC/C(C)=C/CC[C@H](C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C41H72O2/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/h19,21,23,25,27,37,39H,12-18,20,22,24,26,28-32H2,1-11H3/b34-23+,35-21+,36-25+,38-27+/t37-,39?/m0/s1
InChIKeyUNJHURLLFQNENF-RBAUHVEKSA-N
MW597.03 g/mol
LogP13.25
Rot. Bonds25

About (10E,14E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-10,14,19,26,30-pentaen-3-one

(10E,14E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-10,14,19,26,30-pentaen-3-one (PubChem CID 172908659) has the molecular formula C41H72O2 and a molecular weight of 597.03 g/mol. Its IUPAC name is (10E,14E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-10,14,19,26,30-pentaen-3-one.

Molecular Properties

Compound Name(10E,14E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-10,14,19,26,30-pentaen-3-one
PubChem CID172908659
Molecular FormulaC41H72O2
Molecular Weight597.03 g/mol
Exact Mass596.55
IUPAC Name(10E,14E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-10,14,19,26,30-pentaen-3-one
SMILESCOC(C)(C)C(=O)CCC(C)CCC/C(C)=C/CC/C(C)=C/CCC/C(C)=C/CC[C@H](C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C41H72O2/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/h19,21,23,25,27,37,39H,12-18,20,22,24,26,28-32H2,1-11H3/b34-23+,35-21+,36-25+,38-27+/t37-,39?/m0/s1
InChIKeyUNJHURLLFQNENF-RBAUHVEKSA-N
XLogP13.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.03
LogP ≤ 513.25
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 (10E,14E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-10,14,19,26,30-pentaen-3-one?
The IUPAC name of (10E,14E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-10,14,19,26,30-pentaen-3-one (CID 172908659) is (10E,14E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-10,14,19,26,30-pentaen-3-one.
What is the SMILES notation for (10E,14E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-10,14,19,26,30-pentaen-3-one?
The canonical SMILES for (10E,14E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-10,14,19,26,30-pentaen-3-one is COC(C)(C)C(=O)CCC(C)CCC/C(C)=C/CC/C(C)=C/CCC/C(C)=C/CC[C@H](C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (10E,14E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-10,14,19,26,30-pentaen-3-one?
The InChIKey is UNJHURLLFQNENF-RBAUHVEKSA-N. The full InChI is InChI=1S/C41H72O2/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/h19,21,23,25,27,37,39H,12-18,20,22,24,26,28-32H2,1-11H3/b34-23+,35-21+,36-25+,38-27+/t37-,39?/m0/s1.
What are the key properties of (10E,14E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-10,14,19,26,30-pentaen-3-one?
(10E,14E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-10,14,19,26,30-pentaen-3-one has a molecular weight of 597.03 g/mol, XLogP of 13.25, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10E,14E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-10,14,19,26,30-pentaen-3-one is sourced from PubChem (CID 172908659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).