2-[6-(2-methylbutanoyloxymethyl)naphthalen-2-yl]acetic acid

C18H20O4 — CID 163469482

IUPAC2-[6-(2-methylbutanoyloxymethyl)naphthalen-2-yl]acetic acid
SMILESCCC(C)C(=O)OCc1ccc2cc(CC(=O)O)ccc2c1
InChIInChI=1S/C18H20O4/c1-3-12(2)18(21)22-11-14-5-7-15-8-13(10-17(19)20)4-6-16(15)9-14/h4-9,12H,3,10-11H2,1-2H3,(H,19,20)
InChIKeyBVJMLCCMBGFNND-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.56
Rot. Bonds6

About 2-[6-(2-methylbutanoyloxymethyl)naphthalen-2-yl]acetic acid

2-[6-(2-methylbutanoyloxymethyl)naphthalen-2-yl]acetic acid (PubChem CID 163469482) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 2-[6-(2-methylbutanoyloxymethyl)naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(2-methylbutanoyloxymethyl)naphthalen-2-yl]acetic acid
PubChem CID163469482
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name2-[6-(2-methylbutanoyloxymethyl)naphthalen-2-yl]acetic acid
SMILESCCC(C)C(=O)OCc1ccc2cc(CC(=O)O)ccc2c1
InChIInChI=1S/C18H20O4/c1-3-12(2)18(21)22-11-14-5-7-15-8-13(10-17(19)20)4-6-16(15)9-14/h4-9,12H,3,10-11H2,1-2H3,(H,19,20)
InChIKeyBVJMLCCMBGFNND-UHFFFAOYSA-N
XLogP3.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-methylbutanoyloxymethyl)naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-(2-methylbutanoyloxymethyl)naphthalen-2-yl]acetic acid (CID 163469482) is 2-[6-(2-methylbutanoyloxymethyl)naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-(2-methylbutanoyloxymethyl)naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-(2-methylbutanoyloxymethyl)naphthalen-2-yl]acetic acid is CCC(C)C(=O)OCc1ccc2cc(CC(=O)O)ccc2c1.
What is the InChIKey of 2-[6-(2-methylbutanoyloxymethyl)naphthalen-2-yl]acetic acid?
The InChIKey is BVJMLCCMBGFNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-3-12(2)18(21)22-11-14-5-7-15-8-13(10-17(19)20)4-6-16(15)9-14/h4-9,12H,3,10-11H2,1-2H3,(H,19,20).
What are the key properties of 2-[6-(2-methylbutanoyloxymethyl)naphthalen-2-yl]acetic acid?
2-[6-(2-methylbutanoyloxymethyl)naphthalen-2-yl]acetic acid has a molecular weight of 300.35 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-methylbutanoyloxymethyl)naphthalen-2-yl]acetic acid is sourced from PubChem (CID 163469482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).