8-[3-(hydroxymethyl)phenyl]-5,6-dihydronaphthalene-2-carboxylic acid

C18H16O3 — CID 58407073

IUPAC8-[3-(hydroxymethyl)phenyl]-5,6-dihydronaphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(c1cccc(CO)c1)=CCC2
InChIInChI=1S/C18H16O3/c19-11-12-3-1-5-14(9-12)16-6-2-4-13-7-8-15(18(20)21)10-17(13)16/h1,3,5-10,19H,2,4,11H2,(H,20,21)
InChIKeyJJFBYTIFLSIPTG-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.26
Rot. Bonds3

About 8-[3-(hydroxymethyl)phenyl]-5,6-dihydronaphthalene-2-carboxylic acid

8-[3-(hydroxymethyl)phenyl]-5,6-dihydronaphthalene-2-carboxylic acid (PubChem CID 58407073) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is 8-[3-(hydroxymethyl)phenyl]-5,6-dihydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name8-[3-(hydroxymethyl)phenyl]-5,6-dihydronaphthalene-2-carboxylic acid
PubChem CID58407073
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Name8-[3-(hydroxymethyl)phenyl]-5,6-dihydronaphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(c1cccc(CO)c1)=CCC2
InChIInChI=1S/C18H16O3/c19-11-12-3-1-5-14(9-12)16-6-2-4-13-7-8-15(18(20)21)10-17(13)16/h1,3,5-10,19H,2,4,11H2,(H,20,21)
InChIKeyJJFBYTIFLSIPTG-UHFFFAOYSA-N
XLogP3.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(hydroxymethyl)phenyl]-5,6-dihydronaphthalene-2-carboxylic acid?
The IUPAC name of 8-[3-(hydroxymethyl)phenyl]-5,6-dihydronaphthalene-2-carboxylic acid (CID 58407073) is 8-[3-(hydroxymethyl)phenyl]-5,6-dihydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 8-[3-(hydroxymethyl)phenyl]-5,6-dihydronaphthalene-2-carboxylic acid?
The canonical SMILES for 8-[3-(hydroxymethyl)phenyl]-5,6-dihydronaphthalene-2-carboxylic acid is O=C(O)c1ccc2c(c1)C(c1cccc(CO)c1)=CCC2.
What is the InChIKey of 8-[3-(hydroxymethyl)phenyl]-5,6-dihydronaphthalene-2-carboxylic acid?
The InChIKey is JJFBYTIFLSIPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3/c19-11-12-3-1-5-14(9-12)16-6-2-4-13-7-8-15(18(20)21)10-17(13)16/h1,3,5-10,19H,2,4,11H2,(H,20,21).
What are the key properties of 8-[3-(hydroxymethyl)phenyl]-5,6-dihydronaphthalene-2-carboxylic acid?
8-[3-(hydroxymethyl)phenyl]-5,6-dihydronaphthalene-2-carboxylic acid has a molecular weight of 280.32 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(hydroxymethyl)phenyl]-5,6-dihydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 58407073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).