4-(5,5,8,8-tetramethyl-6,7-dihydroanthracene-1-carbonyl)benzoic acid

C26H26O3 — CID 18615013

IUPAC4-(5,5,8,8-tetramethyl-6,7-dihydroanthracene-1-carbonyl)benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc3c(C(=O)c4ccc(C(=O)O)cc4)cccc3cc21
InChIInChI=1S/C26H26O3/c1-25(2)12-13-26(3,4)22-15-20-18(14-21(22)25)6-5-7-19(20)23(27)16-8-10-17(11-9-16)24(28)29/h5-11,14-15H,12-13H2,1-4H3,(H,28,29)
InChIKeyLQKAVBZHAXSRCM-UHFFFAOYSA-N
MW386.49 g/mol
LogP6.12
Rot. Bonds3

About 4-(5,5,8,8-tetramethyl-6,7-dihydroanthracene-1-carbonyl)benzoic acid

4-(5,5,8,8-tetramethyl-6,7-dihydroanthracene-1-carbonyl)benzoic acid (PubChem CID 18615013) has the molecular formula C26H26O3 and a molecular weight of 386.49 g/mol. Its IUPAC name is 4-(5,5,8,8-tetramethyl-6,7-dihydroanthracene-1-carbonyl)benzoic acid.

Molecular Properties

Compound Name4-(5,5,8,8-tetramethyl-6,7-dihydroanthracene-1-carbonyl)benzoic acid
PubChem CID18615013
Molecular FormulaC26H26O3
Molecular Weight386.49 g/mol
Exact Mass386.19
IUPAC Name4-(5,5,8,8-tetramethyl-6,7-dihydroanthracene-1-carbonyl)benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc3c(C(=O)c4ccc(C(=O)O)cc4)cccc3cc21
InChIInChI=1S/C26H26O3/c1-25(2)12-13-26(3,4)22-15-20-18(14-21(22)25)6-5-7-19(20)23(27)16-8-10-17(11-9-16)24(28)29/h5-11,14-15H,12-13H2,1-4H3,(H,28,29)
InChIKeyLQKAVBZHAXSRCM-UHFFFAOYSA-N
XLogP6.12
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.49
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(5,5,8,8-tetramethyl-6,7-dihydroanthracene-1-carbonyl)benzoic acid?
The IUPAC name of 4-(5,5,8,8-tetramethyl-6,7-dihydroanthracene-1-carbonyl)benzoic acid (CID 18615013) is 4-(5,5,8,8-tetramethyl-6,7-dihydroanthracene-1-carbonyl)benzoic acid.
What is the SMILES notation for 4-(5,5,8,8-tetramethyl-6,7-dihydroanthracene-1-carbonyl)benzoic acid?
The canonical SMILES for 4-(5,5,8,8-tetramethyl-6,7-dihydroanthracene-1-carbonyl)benzoic acid is CC1(C)CCC(C)(C)c2cc3c(C(=O)c4ccc(C(=O)O)cc4)cccc3cc21.
What is the InChIKey of 4-(5,5,8,8-tetramethyl-6,7-dihydroanthracene-1-carbonyl)benzoic acid?
The InChIKey is LQKAVBZHAXSRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O3/c1-25(2)12-13-26(3,4)22-15-20-18(14-21(22)25)6-5-7-19(20)23(27)16-8-10-17(11-9-16)24(28)29/h5-11,14-15H,12-13H2,1-4H3,(H,28,29).
What are the key properties of 4-(5,5,8,8-tetramethyl-6,7-dihydroanthracene-1-carbonyl)benzoic acid?
4-(5,5,8,8-tetramethyl-6,7-dihydroanthracene-1-carbonyl)benzoic acid has a molecular weight of 386.49 g/mol, XLogP of 6.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5,8,8-tetramethyl-6,7-dihydroanthracene-1-carbonyl)benzoic acid is sourced from PubChem (CID 18615013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).