2-[3-(2-methoxyethoxymethoxy)-3-methylbut-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid

C23H28O6 — CID 67741297

IUPAC2-[3-(2-methoxyethoxymethoxy)-3-methylbut-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid
SMILESCOC=CC(=O)O.COCCOCOC(C)(C)C#Cc1ccc2ccccc2c1
InChIInChI=1S/C19H22O3.C4H6O3/c1-19(2,22-15-21-13-12-20-3)11-10-16-8-9-17-6-4-5-7-18(17)14-16;1-7-3-2-4(5)6/h4-9,14H,12-13,15H2,1-3H3;2-3H,1H3,(H,5,6)
InChIKeyKWVWGKFXRMORGM-UHFFFAOYSA-N
MW400.47 g/mol
LogP3.84
Rot. Bonds8

About 2-[3-(2-methoxyethoxymethoxy)-3-methylbut-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid

2-[3-(2-methoxyethoxymethoxy)-3-methylbut-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid (PubChem CID 67741297) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is 2-[3-(2-methoxyethoxymethoxy)-3-methylbut-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name2-[3-(2-methoxyethoxymethoxy)-3-methylbut-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid
PubChem CID67741297
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name2-[3-(2-methoxyethoxymethoxy)-3-methylbut-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid
SMILESCOC=CC(=O)O.COCCOCOC(C)(C)C#Cc1ccc2ccccc2c1
InChIInChI=1S/C19H22O3.C4H6O3/c1-19(2,22-15-21-13-12-20-3)11-10-16-8-9-17-6-4-5-7-18(17)14-16;1-7-3-2-4(5)6/h4-9,14H,12-13,15H2,1-3H3;2-3H,1H3,(H,5,6)
InChIKeyKWVWGKFXRMORGM-UHFFFAOYSA-N
XLogP3.84
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.84
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': 'het-C-het_not_in_ring', '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-methoxyethoxymethoxy)-3-methylbut-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid?
The IUPAC name of 2-[3-(2-methoxyethoxymethoxy)-3-methylbut-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid (CID 67741297) is 2-[3-(2-methoxyethoxymethoxy)-3-methylbut-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid.
What is the SMILES notation for 2-[3-(2-methoxyethoxymethoxy)-3-methylbut-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid?
The canonical SMILES for 2-[3-(2-methoxyethoxymethoxy)-3-methylbut-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid is COC=CC(=O)O.COCCOCOC(C)(C)C#Cc1ccc2ccccc2c1.
What is the InChIKey of 2-[3-(2-methoxyethoxymethoxy)-3-methylbut-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid?
The InChIKey is KWVWGKFXRMORGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3.C4H6O3/c1-19(2,22-15-21-13-12-20-3)11-10-16-8-9-17-6-4-5-7-18(17)14-16;1-7-3-2-4(5)6/h4-9,14H,12-13,15H2,1-3H3;2-3H,1H3,(H,5,6).
What are the key properties of 2-[3-(2-methoxyethoxymethoxy)-3-methylbut-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid?
2-[3-(2-methoxyethoxymethoxy)-3-methylbut-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid has a molecular weight of 400.47 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxyethoxymethoxy)-3-methylbut-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid is sourced from PubChem (CID 67741297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).