6-[(2,4-ditert-butylphenyl)-hydroxymethyl]naphthalene-2-carboxylic acid

C26H30O3 — CID 18989929

IUPAC6-[(2,4-ditert-butylphenyl)-hydroxymethyl]naphthalene-2-carboxylic acid
SMILESCC(C)(C)c1ccc(C(O)c2ccc3cc(C(=O)O)ccc3c2)c(C(C)(C)C)c1
InChIInChI=1S/C26H30O3/c1-25(2,3)20-11-12-21(22(15-20)26(4,5)6)23(27)18-9-7-17-14-19(24(28)29)10-8-16(17)13-18/h7-15,23,27H,1-6H3,(H,28,29)
InChIKeyIAVVPESLUNISFS-UHFFFAOYSA-N
MW390.52 g/mol
LogP6.21
Rot. Bonds3

About 6-[(2,4-ditert-butylphenyl)-hydroxymethyl]naphthalene-2-carboxylic acid

6-[(2,4-ditert-butylphenyl)-hydroxymethyl]naphthalene-2-carboxylic acid (PubChem CID 18989929) has the molecular formula C26H30O3 and a molecular weight of 390.52 g/mol. Its IUPAC name is 6-[(2,4-ditert-butylphenyl)-hydroxymethyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[(2,4-ditert-butylphenyl)-hydroxymethyl]naphthalene-2-carboxylic acid
PubChem CID18989929
Molecular FormulaC26H30O3
Molecular Weight390.52 g/mol
Exact Mass390.22
IUPAC Name6-[(2,4-ditert-butylphenyl)-hydroxymethyl]naphthalene-2-carboxylic acid
SMILESCC(C)(C)c1ccc(C(O)c2ccc3cc(C(=O)O)ccc3c2)c(C(C)(C)C)c1
InChIInChI=1S/C26H30O3/c1-25(2,3)20-11-12-21(22(15-20)26(4,5)6)23(27)18-9-7-17-14-19(24(28)29)10-8-16(17)13-18/h7-15,23,27H,1-6H3,(H,28,29)
InChIKeyIAVVPESLUNISFS-UHFFFAOYSA-N
XLogP6.21
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.52
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

magnesium;hydride;naphthalene-2,6-dicarboxylic acid
CID 173052863
bis(naphthalene-2,6-dicarboxylic acid);zirconium
CID 162353964
CID 67200510
CID 67200510
naphthalene-2,6-dicarboxylic acid;thorium
CID 175461115
1-(6-tert-butylnaphthalen-2-yl)ethanone
CID 59199741
4-tert-butylnaphthalene-2,6-dicarboxylic acid
CID 23139718
ethene;naphthalene-2,6-dicarboxylic acid
CID 66988682
2,4-ditert-butyl-1-(dichloromethyl)benzene
CID 164523790
3-amino-4-tert-butylbenzoic acid;hydrochloride
CID 119099217
naphthalene-2-carboxylic acid
CID 175967775
CID 67550053
CID 67550053
4-tert-butylbenzoic acid;copper
CID 67780260

Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-ditert-butylphenyl)-hydroxymethyl]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[(2,4-ditert-butylphenyl)-hydroxymethyl]naphthalene-2-carboxylic acid (CID 18989929) is 6-[(2,4-ditert-butylphenyl)-hydroxymethyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[(2,4-ditert-butylphenyl)-hydroxymethyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[(2,4-ditert-butylphenyl)-hydroxymethyl]naphthalene-2-carboxylic acid is CC(C)(C)c1ccc(C(O)c2ccc3cc(C(=O)O)ccc3c2)c(C(C)(C)C)c1.
What is the InChIKey of 6-[(2,4-ditert-butylphenyl)-hydroxymethyl]naphthalene-2-carboxylic acid?
The InChIKey is IAVVPESLUNISFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O3/c1-25(2,3)20-11-12-21(22(15-20)26(4,5)6)23(27)18-9-7-17-14-19(24(28)29)10-8-16(17)13-18/h7-15,23,27H,1-6H3,(H,28,29).
What are the key properties of 6-[(2,4-ditert-butylphenyl)-hydroxymethyl]naphthalene-2-carboxylic acid?
6-[(2,4-ditert-butylphenyl)-hydroxymethyl]naphthalene-2-carboxylic acid has a molecular weight of 390.52 g/mol, XLogP of 6.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-ditert-butylphenyl)-hydroxymethyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 18989929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).