4-[hydroxy-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-1-yl)methyl]benzoic acid

C26H28O3 — CID 18614954

IUPAC4-[hydroxy-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-1-yl)methyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc3c(C(O)c4ccc(C(=O)O)cc4)cccc3cc21
InChIInChI=1S/C26H28O3/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/h5-11,14-15,23,27H,12-13H2,1-4H3,(H,28,29)
InChIKeyOZMDVUWOODUUOQ-UHFFFAOYSA-N
MW388.51 g/mol
LogP5.97
Rot. Bonds3

About 4-[hydroxy-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-1-yl)methyl]benzoic acid

4-[hydroxy-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-1-yl)methyl]benzoic acid (PubChem CID 18614954) has the molecular formula C26H28O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 4-[hydroxy-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[hydroxy-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-1-yl)methyl]benzoic acid
PubChem CID18614954
Molecular FormulaC26H28O3
Molecular Weight388.51 g/mol
Exact Mass388.20
IUPAC Name4-[hydroxy-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-1-yl)methyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc3c(C(O)c4ccc(C(=O)O)cc4)cccc3cc21
InChIInChI=1S/C26H28O3/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/h5-11,14-15,23,27H,12-13H2,1-4H3,(H,28,29)
InChIKeyOZMDVUWOODUUOQ-UHFFFAOYSA-N
XLogP5.97
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[hydroxy-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-1-yl)methyl]benzoic acid (CID 18614954) is 4-[hydroxy-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[hydroxy-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[hydroxy-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-1-yl)methyl]benzoic acid is CC1(C)CCC(C)(C)c2cc3c(C(O)c4ccc(C(=O)O)cc4)cccc3cc21.
What is the InChIKey of 4-[hydroxy-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-1-yl)methyl]benzoic acid?
The InChIKey is OZMDVUWOODUUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O3/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/h5-11,14-15,23,27H,12-13H2,1-4H3,(H,28,29).
What are the key properties of 4-[hydroxy-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-1-yl)methyl]benzoic acid?
4-[hydroxy-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-1-yl)methyl]benzoic acid has a molecular weight of 388.51 g/mol, XLogP of 5.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-1-yl)methyl]benzoic acid is sourced from PubChem (CID 18614954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).