1-(3,3-dimethylbutoxy)naphthalene-2-carboxylic acid

C17H20O3 — CID 63464162

IUPAC1-(3,3-dimethylbutoxy)naphthalene-2-carboxylic acid
SMILESCC(C)(C)CCOc1c(C(=O)O)ccc2ccccc12
InChIInChI=1S/C17H20O3/c1-17(2,3)10-11-20-15-13-7-5-4-6-12(13)8-9-14(15)16(18)19/h4-9H,10-11H2,1-3H3,(H,18,19)
InChIKeyFLKSQPQAZWRABS-UHFFFAOYSA-N
MW272.34 g/mol
LogP4.35
Rot. Bonds4

About 1-(3,3-dimethylbutoxy)naphthalene-2-carboxylic acid

1-(3,3-dimethylbutoxy)naphthalene-2-carboxylic acid (PubChem CID 63464162) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is 1-(3,3-dimethylbutoxy)naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1-(3,3-dimethylbutoxy)naphthalene-2-carboxylic acid
PubChem CID63464162
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name1-(3,3-dimethylbutoxy)naphthalene-2-carboxylic acid
SMILESCC(C)(C)CCOc1c(C(=O)O)ccc2ccccc12
InChIInChI=1S/C17H20O3/c1-17(2,3)10-11-20-15-13-7-5-4-6-12(13)8-9-14(15)16(18)19/h4-9H,10-11H2,1-3H3,(H,18,19)
InChIKeyFLKSQPQAZWRABS-UHFFFAOYSA-N
XLogP4.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,3,3-trifluoropropoxy)naphthalene-2-carboxylic acid
CID 62034235
1-(2-hydroxy-2-methylpropoxy)naphthalene-2-carboxylic acid
CID 61379131
1-(2-methylsulfonylethoxy)naphthalene-2-carboxylic acid
CID 60693277
1-(6-hydroxyhexoxy)naphthalene-2-carboxylic acid
CID 107702048
1-pent-3-ynoxynaphthalene-2-carboxylic acid
CID 113455142
1-(2-methoxyethoxymethoxy)naphthalene-2-carboxylic acid
CID 68977043
2-(3,3-dimethylbutoxy)-3-ethoxybenzoic acid
CID 61481125
2-(3,3-dimethylbutoxy)-4-methylbenzoic acid
CID 61379519
1-[(3-methyl-1,2-oxazol-5-yl)methoxy]naphthalene-2-carboxylic acid
CID 60682901
1-pyridin-2-yloxynaphthalene-2-carboxylic acid
CID 61396185
1-[1-(4-bromobutoxy)naphthalen-2-yl]ethanone
CID 43475231
2-amino-3-(3,3-dimethylbutoxy)benzoic acid
CID 115547343

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutoxy)naphthalene-2-carboxylic acid?
The IUPAC name of 1-(3,3-dimethylbutoxy)naphthalene-2-carboxylic acid (CID 63464162) is 1-(3,3-dimethylbutoxy)naphthalene-2-carboxylic acid.
What is the SMILES notation for 1-(3,3-dimethylbutoxy)naphthalene-2-carboxylic acid?
The canonical SMILES for 1-(3,3-dimethylbutoxy)naphthalene-2-carboxylic acid is CC(C)(C)CCOc1c(C(=O)O)ccc2ccccc12.
What is the InChIKey of 1-(3,3-dimethylbutoxy)naphthalene-2-carboxylic acid?
The InChIKey is FLKSQPQAZWRABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-17(2,3)10-11-20-15-13-7-5-4-6-12(13)8-9-14(15)16(18)19/h4-9H,10-11H2,1-3H3,(H,18,19).
What are the key properties of 1-(3,3-dimethylbutoxy)naphthalene-2-carboxylic acid?
1-(3,3-dimethylbutoxy)naphthalene-2-carboxylic acid has a molecular weight of 272.34 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutoxy)naphthalene-2-carboxylic acid is sourced from PubChem (CID 63464162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).