2-[2-(4,6-dimethoxynaphthalen-1-yl)ethyl]-2-methylbutanedioic acid

C19H22O6 — CID 71342626

IUPAC2-[2-(4,6-dimethoxynaphthalen-1-yl)ethyl]-2-methylbutanedioic acid
SMILESCOc1ccc2c(CCC(C)(CC(=O)O)C(=O)O)ccc(OC)c2c1
InChIInChI=1S/C19H22O6/c1-19(18(22)23,11-17(20)21)9-8-12-4-7-16(25-3)15-10-13(24-2)5-6-14(12)15/h4-7,10H,8-9,11H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyHXZMHDXJBWWWTI-UHFFFAOYSA-N
MW346.38 g/mol
LogP3.36
Rot. Bonds8

About 2-[2-(4,6-dimethoxynaphthalen-1-yl)ethyl]-2-methylbutanedioic acid

2-[2-(4,6-dimethoxynaphthalen-1-yl)ethyl]-2-methylbutanedioic acid (PubChem CID 71342626) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-[2-(4,6-dimethoxynaphthalen-1-yl)ethyl]-2-methylbutanedioic acid.

Molecular Properties

Compound Name2-[2-(4,6-dimethoxynaphthalen-1-yl)ethyl]-2-methylbutanedioic acid
PubChem CID71342626
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Name2-[2-(4,6-dimethoxynaphthalen-1-yl)ethyl]-2-methylbutanedioic acid
SMILESCOc1ccc2c(CCC(C)(CC(=O)O)C(=O)O)ccc(OC)c2c1
InChIInChI=1S/C19H22O6/c1-19(18(22)23,11-17(20)21)9-8-12-4-7-16(25-3)15-10-13(24-2)5-6-14(12)15/h4-7,10H,8-9,11H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyHXZMHDXJBWWWTI-UHFFFAOYSA-N
XLogP3.36
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,7-dimethoxynaphthalen-1-yl)-3-methylbutanoic acid
CID 117465791
(3S)-3-(2,5-dimethoxyphenyl)-3-hydroxybutanoic acid
CID 36690985
2-(4,6-dimethoxynaphthalen-1-yl)acetaldehyde
CID 57172465
4-[(4,7-dimethoxynaphthalen-1-yl)methyl]-1,6-dimethoxynaphthalene
CID 157306599
3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-ethylpentanoic acid
CID 120688752
2-(4,6-dimethoxynaphthalen-1-yl)propanoic acid
CID 131855492
3-(2,5-dimethoxyphenyl)-3-pyrrolidin-1-ylbutanoic acid
CID 64528718
3-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
CID 64672701
3-(2,5-dimethoxyphenyl)-3-hydroxypentanoic acid
CID 112501672
3-(2,5-dimethoxy-N-methylanilino)-2,2-dimethylpropanoic acid
CID 115136466
1-(2,5-dimethoxyphenyl)-4,4-dimethylpentan-3-one
CID 64503606
3-[(2,5-dimethoxyphenyl)carbamoylamino]-3-methylbutanoic acid
CID 64700824

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,6-dimethoxynaphthalen-1-yl)ethyl]-2-methylbutanedioic acid?
The IUPAC name of 2-[2-(4,6-dimethoxynaphthalen-1-yl)ethyl]-2-methylbutanedioic acid (CID 71342626) is 2-[2-(4,6-dimethoxynaphthalen-1-yl)ethyl]-2-methylbutanedioic acid.
What is the SMILES notation for 2-[2-(4,6-dimethoxynaphthalen-1-yl)ethyl]-2-methylbutanedioic acid?
The canonical SMILES for 2-[2-(4,6-dimethoxynaphthalen-1-yl)ethyl]-2-methylbutanedioic acid is COc1ccc2c(CCC(C)(CC(=O)O)C(=O)O)ccc(OC)c2c1.
What is the InChIKey of 2-[2-(4,6-dimethoxynaphthalen-1-yl)ethyl]-2-methylbutanedioic acid?
The InChIKey is HXZMHDXJBWWWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O6/c1-19(18(22)23,11-17(20)21)9-8-12-4-7-16(25-3)15-10-13(24-2)5-6-14(12)15/h4-7,10H,8-9,11H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 2-[2-(4,6-dimethoxynaphthalen-1-yl)ethyl]-2-methylbutanedioic acid?
2-[2-(4,6-dimethoxynaphthalen-1-yl)ethyl]-2-methylbutanedioic acid has a molecular weight of 346.38 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,6-dimethoxynaphthalen-1-yl)ethyl]-2-methylbutanedioic acid is sourced from PubChem (CID 71342626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).