16-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadecanoic acid

C28H46O4 — CID 66964499

IUPAC16-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadecanoic acid
SMILESCC1=C(C)C(=O)C(CCC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)O)=CC1=O
InChIInChI=1S/C28H46O4/c1-19(10-7-11-20(2)14-9-15-22(4)28(31)32)12-8-13-21(3)16-17-25-18-26(29)23(5)24(6)27(25)30/h18-22H,7-17H2,1-6H3,(H,31,32)
InChIKeyHPBGCZUSZRSDJC-UHFFFAOYSA-N
MW446.67 g/mol
LogP7.32
Rot. Bonds16

About 16-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadecanoic acid

16-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadecanoic acid (PubChem CID 66964499) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is 16-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadecanoic acid.

Molecular Properties

Compound Name16-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadecanoic acid
PubChem CID66964499
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Name16-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadecanoic acid
SMILESCC1=C(C)C(=O)C(CCC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)O)=CC1=O
InChIInChI=1S/C28H46O4/c1-19(10-7-11-20(2)14-9-15-22(4)28(31)32)12-8-13-21(3)16-17-25-18-26(29)23(5)24(6)27(25)30/h18-22H,7-17H2,1-6H3,(H,31,32)
InChIKeyHPBGCZUSZRSDJC-UHFFFAOYSA-N
XLogP7.32
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 57.32
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'}

Analyze 16-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadecanoic 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 16-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadecanoic acid?
The IUPAC name of 16-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadecanoic acid (CID 66964499) is 16-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadecanoic acid.
What is the SMILES notation for 16-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadecanoic acid?
The canonical SMILES for 16-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadecanoic acid is CC1=C(C)C(=O)C(CCC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)O)=CC1=O.
What is the InChIKey of 16-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadecanoic acid?
The InChIKey is HPBGCZUSZRSDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O4/c1-19(10-7-11-20(2)14-9-15-22(4)28(31)32)12-8-13-21(3)16-17-25-18-26(29)23(5)24(6)27(25)30/h18-22H,7-17H2,1-6H3,(H,31,32).
What are the key properties of 16-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadecanoic acid?
16-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadecanoic acid has a molecular weight of 446.67 g/mol, XLogP of 7.32, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadecanoic acid is sourced from PubChem (CID 66964499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).