2-(7-butoxynaphthalen-1-yl)acetic acid

C16H18O3 — CID 19085996

IUPAC2-(7-butoxynaphthalen-1-yl)acetic acid
SMILESCCCCOc1ccc2cccc(CC(=O)O)c2c1
InChIInChI=1S/C16H18O3/c1-2-3-9-19-14-8-7-12-5-4-6-13(10-16(17)18)15(12)11-14/h4-8,11H,2-3,9-10H2,1H3,(H,17,18)
InChIKeyVVNTYBGNXYDJHS-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.65
Rot. Bonds6

About 2-(7-butoxynaphthalen-1-yl)acetic acid

2-(7-butoxynaphthalen-1-yl)acetic acid (PubChem CID 19085996) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-(7-butoxynaphthalen-1-yl)acetic acid.

Molecular Properties

Compound Name2-(7-butoxynaphthalen-1-yl)acetic acid
PubChem CID19085996
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name2-(7-butoxynaphthalen-1-yl)acetic acid
SMILESCCCCOc1ccc2cccc(CC(=O)O)c2c1
InChIInChI=1S/C16H18O3/c1-2-3-9-19-14-8-7-12-5-4-6-13(10-16(17)18)15(12)11-14/h4-8,11H,2-3,9-10H2,1H3,(H,17,18)
InChIKeyVVNTYBGNXYDJHS-UHFFFAOYSA-N
XLogP3.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(7-pentoxynaphthalen-1-yl)acetic acid
CID 19086042
N-[2-(7-propoxynaphthalen-1-yl)ethyl]acetamide
CID 10061753
(7-hexoxynaphthalen-1-yl) acetate
CID 150519564
2-(3-octoxyphenyl)acetic acid
CID 11975056
2-[8-[2-(butanoylamino)ethyl]naphthalen-2-yl]oxyacetic acid
CID 18783026
N-[2-[7-(4-naphthalen-2-yloxybutoxy)naphthalen-1-yl]ethyl]acetamide
CID 90888260
2-(5-butoxy-2-phenyl-1H-indol-3-yl)acetic acid
CID 4991882
2-(6-methoxynaphthalen-1-yl)acetic acid
CID 10398394
2-[8-[2-(propanoylamino)ethyl]naphthalen-2-yl]oxyacetic acid
CID 18783000
6-pentoxynaphthalen-1-ol
CID 22144289
1-(3-butoxyphenyl)butan-2-one
CID 82161239
6-octadecoxynaphthalene-2-carboxylic acid
CID 71245003

Frequently Asked Questions

What is the IUPAC name of 2-(7-butoxynaphthalen-1-yl)acetic acid?
The IUPAC name of 2-(7-butoxynaphthalen-1-yl)acetic acid (CID 19085996) is 2-(7-butoxynaphthalen-1-yl)acetic acid.
What is the SMILES notation for 2-(7-butoxynaphthalen-1-yl)acetic acid?
The canonical SMILES for 2-(7-butoxynaphthalen-1-yl)acetic acid is CCCCOc1ccc2cccc(CC(=O)O)c2c1.
What is the InChIKey of 2-(7-butoxynaphthalen-1-yl)acetic acid?
The InChIKey is VVNTYBGNXYDJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-2-3-9-19-14-8-7-12-5-4-6-13(10-16(17)18)15(12)11-14/h4-8,11H,2-3,9-10H2,1H3,(H,17,18).
What are the key properties of 2-(7-butoxynaphthalen-1-yl)acetic acid?
2-(7-butoxynaphthalen-1-yl)acetic acid has a molecular weight of 258.32 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-butoxynaphthalen-1-yl)acetic acid is sourced from PubChem (CID 19085996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).