3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2,2-dimethylpropanoic acid

C17H24O4 — CID 117472164

IUPAC3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2,2-dimethylpropanoic acid
SMILESCOc1cc(CC(C)(C)C(=O)O)c(OC)c2c1CCCC2
InChIInChI=1S/C17H24O4/c1-17(2,16(18)19)10-11-9-14(20-3)12-7-5-6-8-13(12)15(11)21-4/h9H,5-8,10H2,1-4H3,(H,18,19)
InChIKeyKOMVRPUZEDSSRK-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.24
Rot. Bonds5

About 3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2,2-dimethylpropanoic acid

3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2,2-dimethylpropanoic acid (PubChem CID 117472164) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2,2-dimethylpropanoic acid
PubChem CID117472164
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2,2-dimethylpropanoic acid
SMILESCOc1cc(CC(C)(C)C(=O)O)c(OC)c2c1CCCC2
InChIInChI=1S/C17H24O4/c1-17(2,16(18)19)10-11-9-14(20-3)12-7-5-6-8-13(12)15(11)21-4/h9H,5-8,10H2,1-4H3,(H,18,19)
InChIKeyKOMVRPUZEDSSRK-UHFFFAOYSA-N
XLogP3.24
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 117447869
3-(2,4-difluoro-3,5-dimethoxyphenyl)-2,2-dimethylpropanoic acid
CID 117438009
(4,7-dimethoxy-2,3-dihydro-1H-inden-5-yl)methanol
CID 84676076
3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanal
CID 117374005
3-(3-chloro-4,5-dimethoxy-2-methylphenyl)-2,2-dimethylpropanoic acid
CID 117462457
3-(4-methoxy-2,5-dimethylphenyl)-2,2-dimethylpropanoic acid
CID 82291639
2-(1-fluoro-4-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)acetic acid
CID 117348841
2-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-ol
CID 117379543
3-[3,4-dimethoxy-5-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117453769
2-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 117415319
3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid
CID 117489578
1-(1-hydroxy-4-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-one
CID 117340711

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2,2-dimethylpropanoic acid (CID 117472164) is 3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2,2-dimethylpropanoic acid is COc1cc(CC(C)(C)C(=O)O)c(OC)c2c1CCCC2.
What is the InChIKey of 3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2,2-dimethylpropanoic acid?
The InChIKey is KOMVRPUZEDSSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-17(2,16(18)19)10-11-9-14(20-3)12-7-5-6-8-13(12)15(11)21-4/h9H,5-8,10H2,1-4H3,(H,18,19).
What are the key properties of 3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2,2-dimethylpropanoic acid?
3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2,2-dimethylpropanoic acid has a molecular weight of 292.38 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117472164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).