4,5-dimethoxy-2-methyl-7-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

C34H54O4 — CID 70392869

IUPAC4,5-dimethoxy-2-methyl-7-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESCOC1=C(OC)C(=O)C2(C/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C3C=CC(C3)C2(C)C1=O
InChIInChI=1S/C34H54O4/c1-23(2)12-9-13-24(3)14-10-15-25(4)16-11-17-26(5)20-21-34-28-19-18-27(22-28)33(34,6)31(35)29(37-7)30(38-8)32(34)36/h18-20,23-25,27-28H,9-17,21-22H2,1-8H3/b26-20+
InChIKeyQCZLLGSXGPOYLK-LHLOQNFPSA-N
MW526.80 g/mol
LogP8.62
Rot. Bonds16

About 4,5-dimethoxy-2-methyl-7-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

4,5-dimethoxy-2-methyl-7-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (PubChem CID 70392869) has the molecular formula C34H54O4 and a molecular weight of 526.80 g/mol. Its IUPAC name is 4,5-dimethoxy-2-methyl-7-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.

Molecular Properties

Compound Name4,5-dimethoxy-2-methyl-7-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
PubChem CID70392869
Molecular FormulaC34H54O4
Molecular Weight526.80 g/mol
Exact Mass526.40
IUPAC Name4,5-dimethoxy-2-methyl-7-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESCOC1=C(OC)C(=O)C2(C/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C3C=CC(C3)C2(C)C1=O
InChIInChI=1S/C34H54O4/c1-23(2)12-9-13-24(3)14-10-15-25(4)16-11-17-26(5)20-21-34-28-19-18-27(22-28)33(34,6)31(35)29(37-7)30(38-8)32(34)36/h18-20,23-25,27-28H,9-17,21-22H2,1-8H3/b26-20+
InChIKeyQCZLLGSXGPOYLK-LHLOQNFPSA-N
XLogP8.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.80
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,8R)-4,5-dimethoxy-2-methyl-7-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 11798003
3-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-2H-naphthalene-1,4-dione
CID 11953813
1,4-dimethoxy-2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene
CID 118053661
1a-(chloromethyl)-7a-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione
CID 15927134
(E)-3,7,11,15-tetramethyl(2,5,6,9,10,13,14-13C7)hexadec-2-en-1-ol
CID 10638184
CID 160640482
CID 160640482
(E)-3,7,11,15,20,24,28-heptamethylnonacos-2-en-1-ol
CID 174796442
2-(3,7,11,15-tetramethylhexadec-2-enyl)cyclohexa-2,5-diene-1,4-dione
CID 54536347
methyl 4,8,12,16-tetramethylheptadec-3-enoate
CID 86672626
(14E,19E)-2,6,10,14,20,24,28,32-octamethyltritriaconta-14,19-dien-17-one
CID 6272650
2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]isoindole-1,3-dione
CID 164756235
2-(3,7,11,15-tetramethylhexadec-2-enyl)isoindole-1,3-dione
CID 175607133

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-methyl-7-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The IUPAC name of 4,5-dimethoxy-2-methyl-7-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (CID 70392869) is 4,5-dimethoxy-2-methyl-7-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.
What is the SMILES notation for 4,5-dimethoxy-2-methyl-7-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The canonical SMILES for 4,5-dimethoxy-2-methyl-7-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is COC1=C(OC)C(=O)C2(C/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C3C=CC(C3)C2(C)C1=O.
What is the InChIKey of 4,5-dimethoxy-2-methyl-7-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The InChIKey is QCZLLGSXGPOYLK-LHLOQNFPSA-N. The full InChI is InChI=1S/C34H54O4/c1-23(2)12-9-13-24(3)14-10-15-25(4)16-11-17-26(5)20-21-34-28-19-18-27(22-28)33(34,6)31(35)29(37-7)30(38-8)32(34)36/h18-20,23-25,27-28H,9-17,21-22H2,1-8H3/b26-20+.
What are the key properties of 4,5-dimethoxy-2-methyl-7-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
4,5-dimethoxy-2-methyl-7-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione has a molecular weight of 526.80 g/mol, XLogP of 8.62, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-methyl-7-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is sourced from PubChem (CID 70392869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).