5-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

C12H14O3 — CID 105458622

IUPAC5-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESO=C(O)c1cccc2c1CCCC2CO
InChIInChI=1S/C12H14O3/c13-7-8-3-1-5-10-9(8)4-2-6-11(10)12(14)15/h2,4,6,8,13H,1,3,5,7H2,(H,14,15)
InChIKeyZSEZUISHHRXHQX-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.80
Rot. Bonds2

About 5-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

5-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 105458622) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 5-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name5-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
PubChem CID105458622
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name5-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESO=C(O)c1cccc2c1CCCC2CO
InChIInChI=1S/C12H14O3/c13-7-8-3-1-5-10-9(8)4-2-6-11(10)12(14)15/h2,4,6,8,13H,1,3,5,7H2,(H,14,15)
InChIKeyZSEZUISHHRXHQX-UHFFFAOYSA-N
XLogP1.80
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(ethylamino)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 105474285
methyl (1R)-1-(hydroxymethyl)-2,3-dihydro-1H-indene-4-carboxylate
CID 124673429
1-(methoxymethyl)-2,3-dihydro-1H-indene-4-carboxylic acid
CID 105458629
[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methanol
CID 10535755
5-amino-5,6,7,8-tetrahydronaphthalene-1-carboxamide
CID 130044186
1-(tert-butylamino)-2,3-dihydro-1H-indene-4-carboxylic acid
CID 105493193
2-[5-[3-(N-benzhydrylanilino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid
CID 54302374
methyl 5-amino-5,6,7,8-tetrahydronaphthalene-1-carboxylate;hydrochloride
CID 154878753
5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylic acid
CID 10397638
2-(2-hydroxyethyl)benzene-1,3-dicarboxylic acid
CID 19913521
8-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 105493137
3-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid
CID 77107522

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of 5-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 105458622) is 5-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 5-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 5-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is O=C(O)c1cccc2c1CCCC2CO.
What is the InChIKey of 5-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is ZSEZUISHHRXHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c13-7-8-3-1-5-10-9(8)4-2-6-11(10)12(14)15/h2,4,6,8,13H,1,3,5,7H2,(H,14,15).
What are the key properties of 5-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
5-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 206.24 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 105458622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).