2-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid

C22H26O6 — CID 67737925

IUPAC2-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid
SMILESCOC=CC(=O)O.COCCOCCOCC#Cc1ccc2ccccc2c1
InChIInChI=1S/C18H20O3.C4H6O3/c1-19-11-12-21-14-13-20-10-4-5-16-8-9-17-6-2-3-7-18(17)15-16;1-7-3-2-4(5)6/h2-3,6-9,15H,10-14H2,1H3;2-3H,1H3,(H,5,6)
InChIKeyCRFREWAXUNBDDC-UHFFFAOYSA-N
MW386.44 g/mol
LogP3.10
Rot. Bonds9

About 2-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid

2-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid (PubChem CID 67737925) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is 2-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name2-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid
PubChem CID67737925
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name2-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid
SMILESCOC=CC(=O)O.COCCOCCOCC#Cc1ccc2ccccc2c1
InChIInChI=1S/C18H20O3.C4H6O3/c1-19-11-12-21-14-13-20-10-4-5-16-8-9-17-6-2-3-7-18(17)15-16;1-7-3-2-4(5)6/h2-3,6-9,15H,10-14H2,1H3;2-3H,1H3,(H,5,6)
InChIKeyCRFREWAXUNBDDC-UHFFFAOYSA-N
XLogP3.10
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid?
The IUPAC name of 2-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid (CID 67737925) is 2-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid.
What is the SMILES notation for 2-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid?
The canonical SMILES for 2-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid is COC=CC(=O)O.COCCOCCOCC#Cc1ccc2ccccc2c1.
What is the InChIKey of 2-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid?
The InChIKey is CRFREWAXUNBDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3.C4H6O3/c1-19-11-12-21-14-13-20-10-4-5-16-8-9-17-6-2-3-7-18(17)15-16;1-7-3-2-4(5)6/h2-3,6-9,15H,10-14H2,1H3;2-3H,1H3,(H,5,6).
What are the key properties of 2-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid?
2-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid has a molecular weight of 386.44 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid is sourced from PubChem (CID 67737925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).