6-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]naphthalene-2-carboxylic acid

C26H28O3 — CID 10000341

IUPAC6-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]naphthalene-2-carboxylic acid
SMILESCC1(C)CCC(C)(C)c2cc(-c3ccc4cc(C(=O)O)ccc4c3)c(CO)cc21
InChIInChI=1S/C26H28O3/c1-25(2)9-10-26(3,4)23-14-21(20(15-27)13-22(23)25)18-7-5-17-12-19(24(28)29)8-6-16(17)11-18/h5-8,11-14,27H,9-10,15H2,1-4H3,(H,28,29)
InChIKeyWLHPYBNBYORBNM-UHFFFAOYSA-N
MW388.51 g/mol
LogP6.05
Rot. Bonds3

About 6-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]naphthalene-2-carboxylic acid

6-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]naphthalene-2-carboxylic acid (PubChem CID 10000341) has the molecular formula C26H28O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 6-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]naphthalene-2-carboxylic acid
PubChem CID10000341
Molecular FormulaC26H28O3
Molecular Weight388.51 g/mol
Exact Mass388.20
IUPAC Name6-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]naphthalene-2-carboxylic acid
SMILESCC1(C)CCC(C)(C)c2cc(-c3ccc4cc(C(=O)O)ccc4c3)c(CO)cc21
InChIInChI=1S/C26H28O3/c1-25(2)9-10-26(3,4)23-14-21(20(15-27)13-22(23)25)18-7-5-17-12-19(24(28)29)8-6-16(17)11-18/h5-8,11-14,27H,9-10,15H2,1-4H3,(H,28,29)
InChIKeyWLHPYBNBYORBNM-UHFFFAOYSA-N
XLogP6.05
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 ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]naphthalene-2-carboxylic acid (CID 10000341) is 6-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]naphthalene-2-carboxylic acid is CC1(C)CCC(C)(C)c2cc(-c3ccc4cc(C(=O)O)ccc4c3)c(CO)cc21.
What is the InChIKey of 6-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]naphthalene-2-carboxylic acid?
The InChIKey is WLHPYBNBYORBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O3/c1-25(2)9-10-26(3,4)23-14-21(20(15-27)13-22(23)25)18-7-5-17-12-19(24(28)29)8-6-16(17)11-18/h5-8,11-14,27H,9-10,15H2,1-4H3,(H,28,29).
What are the key properties of 6-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]naphthalene-2-carboxylic acid?
6-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]naphthalene-2-carboxylic acid has a molecular weight of 388.51 g/mol, XLogP of 6.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 10000341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).