2-(2-cyclopentylethynyl)naphthalene;3-methoxyprop-2-enoic acid

C21H22O3 — CID 67737863

IUPAC2-(2-cyclopentylethynyl)naphthalene;3-methoxyprop-2-enoic acid
SMILESC(#CC1CCCC1)c1ccc2ccccc2c1.COC=CC(=O)O
InChIInChI=1S/C17H16.C4H6O3/c1-2-6-14(5-1)9-10-15-11-12-16-7-3-4-8-17(16)13-15;1-7-3-2-4(5)6/h3-4,7-8,11-14H,1-2,5-6H2;2-3H,1H3,(H,5,6)
InChIKeyQOKKUINFHHJPIY-UHFFFAOYSA-N
MW322.40 g/mol
LogP4.61
Rot. Bonds2

About 2-(2-cyclopentylethynyl)naphthalene;3-methoxyprop-2-enoic acid

2-(2-cyclopentylethynyl)naphthalene;3-methoxyprop-2-enoic acid (PubChem CID 67737863) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is 2-(2-cyclopentylethynyl)naphthalene;3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name2-(2-cyclopentylethynyl)naphthalene;3-methoxyprop-2-enoic acid
PubChem CID67737863
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name2-(2-cyclopentylethynyl)naphthalene;3-methoxyprop-2-enoic acid
SMILESC(#CC1CCCC1)c1ccc2ccccc2c1.COC=CC(=O)O
InChIInChI=1S/C17H16.C4H6O3/c1-2-6-14(5-1)9-10-15-11-12-16-7-3-4-8-17(16)13-15;1-7-3-2-4(5)6/h3-4,7-8,11-14H,1-2,5-6H2;2-3H,1H3,(H,5,6)
InChIKeyQOKKUINFHHJPIY-UHFFFAOYSA-N
XLogP4.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopentylethynyl)naphthalene;3-methoxyprop-2-enoic acid?
The IUPAC name of 2-(2-cyclopentylethynyl)naphthalene;3-methoxyprop-2-enoic acid (CID 67737863) is 2-(2-cyclopentylethynyl)naphthalene;3-methoxyprop-2-enoic acid.
What is the SMILES notation for 2-(2-cyclopentylethynyl)naphthalene;3-methoxyprop-2-enoic acid?
The canonical SMILES for 2-(2-cyclopentylethynyl)naphthalene;3-methoxyprop-2-enoic acid is C(#CC1CCCC1)c1ccc2ccccc2c1.COC=CC(=O)O.
What is the InChIKey of 2-(2-cyclopentylethynyl)naphthalene;3-methoxyprop-2-enoic acid?
The InChIKey is QOKKUINFHHJPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16.C4H6O3/c1-2-6-14(5-1)9-10-15-11-12-16-7-3-4-8-17(16)13-15;1-7-3-2-4(5)6/h3-4,7-8,11-14H,1-2,5-6H2;2-3H,1H3,(H,5,6).
What are the key properties of 2-(2-cyclopentylethynyl)naphthalene;3-methoxyprop-2-enoic acid?
2-(2-cyclopentylethynyl)naphthalene;3-methoxyprop-2-enoic acid has a molecular weight of 322.40 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopentylethynyl)naphthalene;3-methoxyprop-2-enoic acid is sourced from PubChem (CID 67737863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).