3-(2,7-dimethoxynaphthalen-1-yl)-3-methylbutanoic acid

C17H20O4 — CID 117465791

IUPAC3-(2,7-dimethoxynaphthalen-1-yl)-3-methylbutanoic acid
SMILESCOc1ccc2ccc(OC)c(C(C)(C)CC(=O)O)c2c1
InChIInChI=1S/C17H20O4/c1-17(2,10-15(18)19)16-13-9-12(20-3)7-5-11(13)6-8-14(16)21-4/h5-9H,10H2,1-4H3,(H,18,19)
InChIKeyHPACWQPISJLZEW-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.61
Rot. Bonds5

About 3-(2,7-dimethoxynaphthalen-1-yl)-3-methylbutanoic acid

3-(2,7-dimethoxynaphthalen-1-yl)-3-methylbutanoic acid (PubChem CID 117465791) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is 3-(2,7-dimethoxynaphthalen-1-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(2,7-dimethoxynaphthalen-1-yl)-3-methylbutanoic acid
PubChem CID117465791
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name3-(2,7-dimethoxynaphthalen-1-yl)-3-methylbutanoic acid
SMILESCOc1ccc2ccc(OC)c(C(C)(C)CC(=O)O)c2c1
InChIInChI=1S/C17H20O4/c1-17(2,10-15(18)19)16-13-9-12(20-3)7-5-11(13)6-8-14(16)21-4/h5-9H,10H2,1-4H3,(H,18,19)
InChIKeyHPACWQPISJLZEW-UHFFFAOYSA-N
XLogP3.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-fluoro-3,6-dimethoxyphenyl)-3-methylbutanoic acid
CID 117393930
(3S)-3-(2,5-dimethoxyphenyl)-3-hydroxybutanoic acid
CID 36690985
3-(2,4-dimethoxy-6-methylphenyl)-3-methylbutanoic acid
CID 117384014
3-(2-fluoro-6-methoxyphenyl)-3-methylbutanoic acid
CID 117325215
3-(7-chloro-3-methoxynaphthalen-2-yl)-3-methylbutanoic acid
CID 117472695
3-(3,5-difluoro-2,6-dimethoxyphenyl)-3-methylbutanoic acid
CID 117437977
4-methoxy-3-[[2-(7-methoxynaphthalen-1-yl)acetyl]amino]-3-methylbutanoic acid
CID 120532234
2-[2-(4,6-dimethoxynaphthalen-1-yl)ethyl]-2-methylbutanedioic acid
CID 71342626
3-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
CID 64672701
3-(5-iodo-2-methoxyphenyl)-3-methylbutanoic acid
CID 79830010
3-(2,5-dimethoxyphenyl)-3-hydroxypentanoic acid
CID 112501672
3-[(2,5-dimethoxyphenyl)carbamoylamino]-3-methylbutanoic acid
CID 64700824

Frequently Asked Questions

What is the IUPAC name of 3-(2,7-dimethoxynaphthalen-1-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(2,7-dimethoxynaphthalen-1-yl)-3-methylbutanoic acid (CID 117465791) is 3-(2,7-dimethoxynaphthalen-1-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(2,7-dimethoxynaphthalen-1-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(2,7-dimethoxynaphthalen-1-yl)-3-methylbutanoic acid is COc1ccc2ccc(OC)c(C(C)(C)CC(=O)O)c2c1.
What is the InChIKey of 3-(2,7-dimethoxynaphthalen-1-yl)-3-methylbutanoic acid?
The InChIKey is HPACWQPISJLZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-17(2,10-15(18)19)16-13-9-12(20-3)7-5-11(13)6-8-14(16)21-4/h5-9H,10H2,1-4H3,(H,18,19).
What are the key properties of 3-(2,7-dimethoxynaphthalen-1-yl)-3-methylbutanoic acid?
3-(2,7-dimethoxynaphthalen-1-yl)-3-methylbutanoic acid has a molecular weight of 288.34 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,7-dimethoxynaphthalen-1-yl)-3-methylbutanoic acid is sourced from PubChem (CID 117465791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).