4-(6-methoxynaphthalen-2-yl)-2,2-dimethyl-4-oxobutanoic acid

C17H18O4 — CID 65298740

IUPAC4-(6-methoxynaphthalen-2-yl)-2,2-dimethyl-4-oxobutanoic acid
SMILESCOc1ccc2cc(C(=O)CC(C)(C)C(=O)O)ccc2c1
InChIInChI=1S/C17H18O4/c1-17(2,16(19)20)10-15(18)13-5-4-12-9-14(21-3)7-6-11(12)8-13/h4-9H,10H2,1-3H3,(H,19,20)
InChIKeyVFLPBLISXXZKMC-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.53
Rot. Bonds5

About 4-(6-methoxynaphthalen-2-yl)-2,2-dimethyl-4-oxobutanoic acid

4-(6-methoxynaphthalen-2-yl)-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 65298740) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-(6-methoxynaphthalen-2-yl)-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(6-methoxynaphthalen-2-yl)-2,2-dimethyl-4-oxobutanoic acid
PubChem CID65298740
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name4-(6-methoxynaphthalen-2-yl)-2,2-dimethyl-4-oxobutanoic acid
SMILESCOc1ccc2cc(C(=O)CC(C)(C)C(=O)O)ccc2c1
InChIInChI=1S/C17H18O4/c1-17(2,16(19)20)10-15(18)13-5-4-12-9-14(21-3)7-6-11(12)8-13/h4-9H,10H2,1-3H3,(H,19,20)
InChIKeyVFLPBLISXXZKMC-UHFFFAOYSA-N
XLogP3.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-methoxy-4-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 24727267
1-(6-methoxynaphthalen-2-yl)-3-phenylpropane-1,3-dione
CID 102495157
2-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]sulfanylacetic acid
CID 146004513
1,5-bis(6-methoxynaphthalen-2-yl)-3-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]pentane-1,5-dione
CID 10793824
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]azanium chloride
CID 141138578
(Z)-3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpent-3-enoic acid
CID 21354869
3-amino-1-(6-methoxynaphthalen-2-yl)propan-1-one
CID 116915440
4-(6-methoxynaphthalene-2-carbonyl)benzoic acid
CID 70129561
4-bromo-1-(6-methoxynaphthalen-2-yl)butan-1-one
CID 146007341
1-(6-methoxynaphthalen-2-yl)-2-(4-methylphenyl)ethanone
CID 135061178
1-(6-methoxynaphthalen-2-yl)tetradecan-1-one
CID 608289
3-(dimethylamino)-1-(6-methoxynaphthalen-2-yl)propan-1-one;hydrochloride
CID 2751547

Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxynaphthalen-2-yl)-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(6-methoxynaphthalen-2-yl)-2,2-dimethyl-4-oxobutanoic acid (CID 65298740) is 4-(6-methoxynaphthalen-2-yl)-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(6-methoxynaphthalen-2-yl)-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(6-methoxynaphthalen-2-yl)-2,2-dimethyl-4-oxobutanoic acid is COc1ccc2cc(C(=O)CC(C)(C)C(=O)O)ccc2c1.
What is the InChIKey of 4-(6-methoxynaphthalen-2-yl)-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is VFLPBLISXXZKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-17(2,16(19)20)10-15(18)13-5-4-12-9-14(21-3)7-6-11(12)8-13/h4-9H,10H2,1-3H3,(H,19,20).
What are the key properties of 4-(6-methoxynaphthalen-2-yl)-2,2-dimethyl-4-oxobutanoic acid?
4-(6-methoxynaphthalen-2-yl)-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 286.33 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxynaphthalen-2-yl)-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 65298740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).