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

C17H20O3 — CID 19086042

IUPAC2-(7-pentoxynaphthalen-1-yl)acetic acid
SMILESCCCCCOc1ccc2cccc(CC(=O)O)c2c1
InChIInChI=1S/C17H20O3/c1-2-3-4-10-20-15-9-8-13-6-5-7-14(11-17(18)19)16(13)12-15/h5-9,12H,2-4,10-11H2,1H3,(H,18,19)
InChIKeyDECXYLYCPGDOHZ-UHFFFAOYSA-N
MW272.34 g/mol
LogP4.04
Rot. Bonds7

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

2-(7-pentoxynaphthalen-1-yl)acetic acid (PubChem CID 19086042) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is 2-(7-pentoxynaphthalen-1-yl)acetic acid.

Molecular Properties

Compound Name2-(7-pentoxynaphthalen-1-yl)acetic acid
PubChem CID19086042
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name2-(7-pentoxynaphthalen-1-yl)acetic acid
SMILESCCCCCOc1ccc2cccc(CC(=O)O)c2c1
InChIInChI=1S/C17H20O3/c1-2-3-4-10-20-15-9-8-13-6-5-7-14(11-17(18)19)16(13)12-15/h5-9,12H,2-4,10-11H2,1H3,(H,18,19)
InChIKeyDECXYLYCPGDOHZ-UHFFFAOYSA-N
XLogP4.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 54.04
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-butoxynaphthalen-1-yl)acetic acid
CID 19085996
(7-hexoxynaphthalen-1-yl) acetate
CID 150519564
2-(3-octoxyphenyl)acetic acid
CID 11975056
6-pentoxynaphthalen-1-ol
CID 22144289
6-octadecoxynaphthalene-2-carboxylic acid
CID 71245003
N-[2-(7-propoxynaphthalen-1-yl)ethyl]acetamide
CID 10061753
N-[2-(3-benzyl-7-pentoxynaphthalen-1-yl)ethyl]acetamide
CID 23360915
N-[2-[7-(4-naphthalen-2-yloxybutoxy)naphthalen-1-yl]ethyl]acetamide
CID 90888260
1,6-dipentoxynaphthalene
CID 22144299
2-[8-[2-(butanoylamino)ethyl]naphthalen-2-yl]oxyacetic acid
CID 18783026
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687
1,3-dihexadecoxybenzene
CID 12686834

Frequently Asked Questions

What is the IUPAC name of 2-(7-pentoxynaphthalen-1-yl)acetic acid?
The IUPAC name of 2-(7-pentoxynaphthalen-1-yl)acetic acid (CID 19086042) is 2-(7-pentoxynaphthalen-1-yl)acetic acid.
What is the SMILES notation for 2-(7-pentoxynaphthalen-1-yl)acetic acid?
The canonical SMILES for 2-(7-pentoxynaphthalen-1-yl)acetic acid is CCCCCOc1ccc2cccc(CC(=O)O)c2c1.
What is the InChIKey of 2-(7-pentoxynaphthalen-1-yl)acetic acid?
The InChIKey is DECXYLYCPGDOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-2-3-4-10-20-15-9-8-13-6-5-7-14(11-17(18)19)16(13)12-15/h5-9,12H,2-4,10-11H2,1H3,(H,18,19).
What are the key properties of 2-(7-pentoxynaphthalen-1-yl)acetic acid?
2-(7-pentoxynaphthalen-1-yl)acetic acid has a molecular weight of 272.34 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-pentoxynaphthalen-1-yl)acetic acid is sourced from PubChem (CID 19086042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).