(2E,6E,10E,14E)-2,6,10,14-tetramethyl-16-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,6,10,14-tetraenoic acid

C27H36O4 — CID 11418850

IUPAC(2E,6E,10E,14E)-2,6,10,14-tetramethyl-16-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,6,10,14-tetraenoic acid
SMILESCC1=CC(=O)C=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)C1=O
InChIInChI=1S/C27H36O4/c1-19(9-6-10-20(2)13-8-14-22(4)27(30)31)11-7-12-21(3)15-16-24-18-25(28)17-23(5)26(24)29/h10-11,14-15,17-18H,6-9,12-13,16H2,1-5H3,(H,30,31)/b19-11+,20-10+,21-15+,22-14+
InChIKeyQOEFPFBYOGNVTJ-XLSBHEENSA-N
MW424.58 g/mol
LogP6.61
Rot. Bonds12

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

(2E,6E,10E,14E)-2,6,10,14-tetramethyl-16-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,6,10,14-tetraenoic acid (PubChem CID 11418850) has the molecular formula C27H36O4 and a molecular weight of 424.58 g/mol. Its IUPAC name is (2E,6E,10E,14E)-2,6,10,14-tetramethyl-16-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,6,10,14-tetraenoic acid.

Molecular Properties

Compound Name(2E,6E,10E,14E)-2,6,10,14-tetramethyl-16-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,6,10,14-tetraenoic acid
PubChem CID11418850
Molecular FormulaC27H36O4
Molecular Weight424.58 g/mol
Exact Mass424.26
IUPAC Name(2E,6E,10E,14E)-2,6,10,14-tetramethyl-16-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,6,10,14-tetraenoic acid
SMILESCC1=CC(=O)C=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)C1=O
InChIInChI=1S/C27H36O4/c1-19(9-6-10-20(2)13-8-14-22(4)27(30)31)11-7-12-21(3)15-16-24-18-25(28)17-23(5)26(24)29/h10-11,14-15,17-18H,6-9,12-13,16H2,1-5H3,(H,30,31)/b19-11+,20-10+,21-15+,22-14+
InChIKeyQOEFPFBYOGNVTJ-XLSBHEENSA-N
XLogP6.61
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2E,6E,10E,14E)-2,6,10,14-tetramethyl-16-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,6,10,14-tetraenoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,6E,10E,14E)-2,6,10,14-tetramethyl-16-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,6,10,14-tetraenoic acid?
The IUPAC name of (2E,6E,10E,14E)-2,6,10,14-tetramethyl-16-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,6,10,14-tetraenoic acid (CID 11418850) is (2E,6E,10E,14E)-2,6,10,14-tetramethyl-16-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,6,10,14-tetraenoic acid.
What is the SMILES notation for (2E,6E,10E,14E)-2,6,10,14-tetramethyl-16-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,6,10,14-tetraenoic acid?
The canonical SMILES for (2E,6E,10E,14E)-2,6,10,14-tetramethyl-16-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,6,10,14-tetraenoic acid is CC1=CC(=O)C=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)C1=O.
What is the InChIKey of (2E,6E,10E,14E)-2,6,10,14-tetramethyl-16-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,6,10,14-tetraenoic acid?
The InChIKey is QOEFPFBYOGNVTJ-XLSBHEENSA-N. The full InChI is InChI=1S/C27H36O4/c1-19(9-6-10-20(2)13-8-14-22(4)27(30)31)11-7-12-21(3)15-16-24-18-25(28)17-23(5)26(24)29/h10-11,14-15,17-18H,6-9,12-13,16H2,1-5H3,(H,30,31)/b19-11+,20-10+,21-15+,22-14+.
What are the key properties of (2E,6E,10E,14E)-2,6,10,14-tetramethyl-16-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,6,10,14-tetraenoic acid?
(2E,6E,10E,14E)-2,6,10,14-tetramethyl-16-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,6,10,14-tetraenoic acid has a molecular weight of 424.58 g/mol, XLogP of 6.61, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,10E,14E)-2,6,10,14-tetramethyl-16-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,6,10,14-tetraenoic acid is sourced from PubChem (CID 11418850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).