1-pent-3-ynoxynaphthalene-2-carboxylic acid

C16H14O3 — CID 113455142

IUPAC1-pent-3-ynoxynaphthalene-2-carboxylic acid
SMILESCC#CCCOc1c(C(=O)O)ccc2ccccc12
InChIInChI=1S/C16H14O3/c1-2-3-6-11-19-15-13-8-5-4-7-12(13)9-10-14(15)16(17)18/h4-5,7-10H,6,11H2,1H3,(H,17,18)
InChIKeyULHSXBYIROPGTA-UHFFFAOYSA-N
MW254.28 g/mol
LogP3.33
Rot. Bonds4

About 1-pent-3-ynoxynaphthalene-2-carboxylic acid

1-pent-3-ynoxynaphthalene-2-carboxylic acid (PubChem CID 113455142) has the molecular formula C16H14O3 and a molecular weight of 254.28 g/mol. Its IUPAC name is 1-pent-3-ynoxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1-pent-3-ynoxynaphthalene-2-carboxylic acid
PubChem CID113455142
Molecular FormulaC16H14O3
Molecular Weight254.28 g/mol
Exact Mass254.09
IUPAC Name1-pent-3-ynoxynaphthalene-2-carboxylic acid
SMILESCC#CCCOc1c(C(=O)O)ccc2ccccc12
InChIInChI=1S/C16H14O3/c1-2-3-6-11-19-15-13-8-5-4-7-12(13)9-10-14(15)16(17)18/h4-5,7-10H,6,11H2,1H3,(H,17,18)
InChIKeyULHSXBYIROPGTA-UHFFFAOYSA-N
XLogP3.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,3-dimethylbutoxy)naphthalene-2-carboxylic acid
CID 63464162
1-(2-methylsulfonylethoxy)naphthalene-2-carboxylic acid
CID 60693277
1-(6-hydroxyhexoxy)naphthalene-2-carboxylic acid
CID 107702048
1-(1-but-2-ynoxynaphthalen-2-yl)ethanone
CID 62312338
1-(3,3,3-trifluoropropoxy)naphthalene-2-carboxylic acid
CID 62034235
1-(2-methoxyethoxymethoxy)naphthalene-2-carboxylic acid
CID 68977043
1-(2-hydroxy-2-methylpropoxy)naphthalene-2-carboxylic acid
CID 61379131
4-methyl-2-pent-3-ynoxybenzoic acid
CID 104804076
N-[(2-pent-3-ynoxynaphthalen-1-yl)methyl]ethanamine
CID 104804665
5-fluoro-2-pent-3-ynoxybenzoic acid
CID 104804139
1-[(3-methyl-1,2-oxazol-5-yl)methoxy]naphthalene-2-carboxylic acid
CID 60682901
1-pyridin-2-yloxynaphthalene-2-carboxylic acid
CID 61396185

Frequently Asked Questions

What is the IUPAC name of 1-pent-3-ynoxynaphthalene-2-carboxylic acid?
The IUPAC name of 1-pent-3-ynoxynaphthalene-2-carboxylic acid (CID 113455142) is 1-pent-3-ynoxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 1-pent-3-ynoxynaphthalene-2-carboxylic acid?
The canonical SMILES for 1-pent-3-ynoxynaphthalene-2-carboxylic acid is CC#CCCOc1c(C(=O)O)ccc2ccccc12.
What is the InChIKey of 1-pent-3-ynoxynaphthalene-2-carboxylic acid?
The InChIKey is ULHSXBYIROPGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3/c1-2-3-6-11-19-15-13-8-5-4-7-12(13)9-10-14(15)16(17)18/h4-5,7-10H,6,11H2,1H3,(H,17,18).
What are the key properties of 1-pent-3-ynoxynaphthalene-2-carboxylic acid?
1-pent-3-ynoxynaphthalene-2-carboxylic acid has a molecular weight of 254.28 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pent-3-ynoxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 113455142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).