3-methyl-6-(5,5,8,8-tetramethyl-3,4,6,7-tetrahydroanthracen-1-yl)hexa-2,4-dienoic acid

C25H32O2 — CID 54490926

IUPAC3-methyl-6-(5,5,8,8-tetramethyl-3,4,6,7-tetrahydroanthracen-1-yl)hexa-2,4-dienoic acid
SMILESCC(C=CCC1=CCCc2cc3c(cc21)C(C)(C)CCC3(C)C)=CC(=O)O
InChIInChI=1S/C25H32O2/c1-17(14-23(26)27)8-6-9-18-10-7-11-19-15-21-22(16-20(18)19)25(4,5)13-12-24(21,2)3/h6,8,10,14-16H,7,9,11-13H2,1-5H3,(H,26,27)
InChIKeyXVQXVGIUQJPRCN-UHFFFAOYSA-N
MW364.53 g/mol
LogP6.34
Rot. Bonds4

About 3-methyl-6-(5,5,8,8-tetramethyl-3,4,6,7-tetrahydroanthracen-1-yl)hexa-2,4-dienoic acid

3-methyl-6-(5,5,8,8-tetramethyl-3,4,6,7-tetrahydroanthracen-1-yl)hexa-2,4-dienoic acid (PubChem CID 54490926) has the molecular formula C25H32O2 and a molecular weight of 364.53 g/mol. Its IUPAC name is 3-methyl-6-(5,5,8,8-tetramethyl-3,4,6,7-tetrahydroanthracen-1-yl)hexa-2,4-dienoic acid.

Molecular Properties

Compound Name3-methyl-6-(5,5,8,8-tetramethyl-3,4,6,7-tetrahydroanthracen-1-yl)hexa-2,4-dienoic acid
PubChem CID54490926
Molecular FormulaC25H32O2
Molecular Weight364.53 g/mol
Exact Mass364.24
IUPAC Name3-methyl-6-(5,5,8,8-tetramethyl-3,4,6,7-tetrahydroanthracen-1-yl)hexa-2,4-dienoic acid
SMILESCC(C=CCC1=CCCc2cc3c(cc21)C(C)(C)CCC3(C)C)=CC(=O)O
InChIInChI=1S/C25H32O2/c1-17(14-23(26)27)8-6-9-18-10-7-11-19-15-21-22(16-20(18)19)25(4,5)13-12-24(21,2)3/h6,8,10,14-16H,7,9,11-13H2,1-5H3,(H,26,27)
InChIKeyXVQXVGIUQJPRCN-UHFFFAOYSA-N
XLogP6.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(5,5,8,8-tetramethyl-3,4,6,7-tetrahydroanthracen-1-yl)hexa-2,4-dienoic acid?
The IUPAC name of 3-methyl-6-(5,5,8,8-tetramethyl-3,4,6,7-tetrahydroanthracen-1-yl)hexa-2,4-dienoic acid (CID 54490926) is 3-methyl-6-(5,5,8,8-tetramethyl-3,4,6,7-tetrahydroanthracen-1-yl)hexa-2,4-dienoic acid.
What is the SMILES notation for 3-methyl-6-(5,5,8,8-tetramethyl-3,4,6,7-tetrahydroanthracen-1-yl)hexa-2,4-dienoic acid?
The canonical SMILES for 3-methyl-6-(5,5,8,8-tetramethyl-3,4,6,7-tetrahydroanthracen-1-yl)hexa-2,4-dienoic acid is CC(C=CCC1=CCCc2cc3c(cc21)C(C)(C)CCC3(C)C)=CC(=O)O.
What is the InChIKey of 3-methyl-6-(5,5,8,8-tetramethyl-3,4,6,7-tetrahydroanthracen-1-yl)hexa-2,4-dienoic acid?
The InChIKey is XVQXVGIUQJPRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O2/c1-17(14-23(26)27)8-6-9-18-10-7-11-19-15-21-22(16-20(18)19)25(4,5)13-12-24(21,2)3/h6,8,10,14-16H,7,9,11-13H2,1-5H3,(H,26,27).
What are the key properties of 3-methyl-6-(5,5,8,8-tetramethyl-3,4,6,7-tetrahydroanthracen-1-yl)hexa-2,4-dienoic acid?
3-methyl-6-(5,5,8,8-tetramethyl-3,4,6,7-tetrahydroanthracen-1-yl)hexa-2,4-dienoic acid has a molecular weight of 364.53 g/mol, XLogP of 6.34, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(5,5,8,8-tetramethyl-3,4,6,7-tetrahydroanthracen-1-yl)hexa-2,4-dienoic acid is sourced from PubChem (CID 54490926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).