3-methoxy-6-methyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl)cyclohex-5-ene-1,2,4-trione

C53H80O4 — CID 91581595

IUPAC3-methoxy-6-methyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl)cyclohex-5-ene-1,2,4-trione
SMILESCOC1C(=O)C(=O)C(C)=C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C1=O
InChIInChI=1S/C53H80O4/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)50(54)52(56)53(57-12)51(49)55/h21,23,25,27,29,31,33,35,37,53H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3
InChIKeyKGEATDCGFGCGDY-UHFFFAOYSA-N
MW781.22 g/mol
LogP15.21
Rot. Bonds27

About 3-methoxy-6-methyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl)cyclohex-5-ene-1,2,4-trione

3-methoxy-6-methyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl)cyclohex-5-ene-1,2,4-trione (PubChem CID 91581595) has the molecular formula C53H80O4 and a molecular weight of 781.22 g/mol. Its IUPAC name is 3-methoxy-6-methyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl)cyclohex-5-ene-1,2,4-trione.

Molecular Properties

Compound Name3-methoxy-6-methyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl)cyclohex-5-ene-1,2,4-trione
PubChem CID91581595
Molecular FormulaC53H80O4
Molecular Weight781.22 g/mol
Exact Mass780.61
IUPAC Name3-methoxy-6-methyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl)cyclohex-5-ene-1,2,4-trione
SMILESCOC1C(=O)C(=O)C(C)=C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C1=O
InChIInChI=1S/C53H80O4/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)50(54)52(56)53(57-12)51(49)55/h21,23,25,27,29,31,33,35,37,53H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3
InChIKeyKGEATDCGFGCGDY-UHFFFAOYSA-N
XLogP15.21
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.22
LogP ≤ 515.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-6-methyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl)cyclohex-5-ene-1,2,4-trione?
The IUPAC name of 3-methoxy-6-methyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl)cyclohex-5-ene-1,2,4-trione (CID 91581595) is 3-methoxy-6-methyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl)cyclohex-5-ene-1,2,4-trione.
What is the SMILES notation for 3-methoxy-6-methyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl)cyclohex-5-ene-1,2,4-trione?
The canonical SMILES for 3-methoxy-6-methyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl)cyclohex-5-ene-1,2,4-trione is COC1C(=O)C(=O)C(C)=C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C1=O.
What is the InChIKey of 3-methoxy-6-methyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl)cyclohex-5-ene-1,2,4-trione?
The InChIKey is KGEATDCGFGCGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H80O4/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)50(54)52(56)53(57-12)51(49)55/h21,23,25,27,29,31,33,35,37,53H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3.
What are the key properties of 3-methoxy-6-methyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl)cyclohex-5-ene-1,2,4-trione?
3-methoxy-6-methyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl)cyclohex-5-ene-1,2,4-trione has a molecular weight of 781.22 g/mol, XLogP of 15.21, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-6-methyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl)cyclohex-5-ene-1,2,4-trione is sourced from PubChem (CID 91581595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).