6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalene-2-carboxylic acid

C16H16O4 — CID 23021695

IUPAC6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)c1ccc2cc(C(=O)O)ccc2c1
InChIInChI=1S/C16H16O4/c1-16(2,3)20-15(19)13-7-5-10-8-12(14(17)18)6-4-11(10)9-13/h4-9H,1-3H3,(H,17,18)
InChIKeyQGQJVFTXKIKPTJ-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.49
Rot. Bonds2

About 6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalene-2-carboxylic acid

6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalene-2-carboxylic acid (PubChem CID 23021695) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalene-2-carboxylic acid
PubChem CID23021695
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)c1ccc2cc(C(=O)O)ccc2c1
InChIInChI=1S/C16H16O4/c1-16(2,3)20-15(19)13-7-5-10-8-12(14(17)18)6-4-11(10)9-13/h4-9H,1-3H3,(H,17,18)
InChIKeyQGQJVFTXKIKPTJ-UHFFFAOYSA-N
XLogP3.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalene-2-carboxylic acid (CID 23021695) is 6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalene-2-carboxylic acid is CC(C)(C)OC(=O)c1ccc2cc(C(=O)O)ccc2c1.
What is the InChIKey of 6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalene-2-carboxylic acid?
The InChIKey is QGQJVFTXKIKPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-16(2,3)20-15(19)13-7-5-10-8-12(14(17)18)6-4-11(10)9-13/h4-9H,1-3H3,(H,17,18).
What are the key properties of 6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalene-2-carboxylic acid?
6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalene-2-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 23021695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).