16-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid

C29H40O6 — CID 56622496

IUPAC16-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid
SMILESCOC1=C(OC)C(=O)C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C(=O)O)=C(C)C1=O
InChIInChI=1S/C29H40O6/c1-19(11-8-12-20(2)15-10-16-22(4)29(32)33)13-9-14-21(3)17-18-24-23(5)25(30)27(34-6)28(35-7)26(24)31/h12-13,16-17H,8-11,14-15,18H2,1-7H3,(H,32,33)
InChIKeyKAAGASOFSKQNCN-UHFFFAOYSA-N
MW484.63 g/mol
LogP6.56
Rot. Bonds14

About 16-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid

16-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid (PubChem CID 56622496) has the molecular formula C29H40O6 and a molecular weight of 484.63 g/mol. Its IUPAC name is 16-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid.

Molecular Properties

Compound Name16-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid
PubChem CID56622496
Molecular FormulaC29H40O6
Molecular Weight484.63 g/mol
Exact Mass484.28
IUPAC Name16-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid
SMILESCOC1=C(OC)C(=O)C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C(=O)O)=C(C)C1=O
InChIInChI=1S/C29H40O6/c1-19(11-8-12-20(2)15-10-16-22(4)29(32)33)13-9-14-21(3)17-18-24-23(5)25(30)27(34-6)28(35-7)26(24)31/h12-13,16-17H,8-11,14-15,18H2,1-7H3,(H,32,33)
InChIKeyKAAGASOFSKQNCN-UHFFFAOYSA-N
XLogP6.56
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.63
LogP ≤ 56.56
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 16-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid?
The IUPAC name of 16-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid (CID 56622496) is 16-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid.
What is the SMILES notation for 16-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid?
The canonical SMILES for 16-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid is COC1=C(OC)C(=O)C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C(=O)O)=C(C)C1=O.
What is the InChIKey of 16-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid?
The InChIKey is KAAGASOFSKQNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O6/c1-19(11-8-12-20(2)15-10-16-22(4)29(32)33)13-9-14-21(3)17-18-24-23(5)25(30)27(34-6)28(35-7)26(24)31/h12-13,16-17H,8-11,14-15,18H2,1-7H3,(H,32,33).
What are the key properties of 16-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid?
16-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid has a molecular weight of 484.63 g/mol, XLogP of 6.56, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid is sourced from PubChem (CID 56622496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).