2-(3-methoxy-3-methylbut-1-ynyl)naphthalene;3-methoxyprop-2-enoic acid

C20H22O4 — CID 67737858

IUPAC2-(3-methoxy-3-methylbut-1-ynyl)naphthalene;3-methoxyprop-2-enoic acid
SMILESCOC(C)(C)C#Cc1ccc2ccccc2c1.COC=CC(=O)O
InChIInChI=1S/C16H16O.C4H6O3/c1-16(2,17-3)11-10-13-8-9-14-6-4-5-7-15(14)12-13;1-7-3-2-4(5)6/h4-9,12H,1-3H3;2-3H,1H3,(H,5,6)
InChIKeyHWAJOWIRDJNYKD-UHFFFAOYSA-N
MW326.39 g/mol
LogP3.85
Rot. Bonds3

About 2-(3-methoxy-3-methylbut-1-ynyl)naphthalene;3-methoxyprop-2-enoic acid

2-(3-methoxy-3-methylbut-1-ynyl)naphthalene;3-methoxyprop-2-enoic acid (PubChem CID 67737858) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 2-(3-methoxy-3-methylbut-1-ynyl)naphthalene;3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name2-(3-methoxy-3-methylbut-1-ynyl)naphthalene;3-methoxyprop-2-enoic acid
PubChem CID67737858
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name2-(3-methoxy-3-methylbut-1-ynyl)naphthalene;3-methoxyprop-2-enoic acid
SMILESCOC(C)(C)C#Cc1ccc2ccccc2c1.COC=CC(=O)O
InChIInChI=1S/C16H16O.C4H6O3/c1-16(2,17-3)11-10-13-8-9-14-6-4-5-7-15(14)12-13;1-7-3-2-4(5)6/h4-9,12H,1-3H3;2-3H,1H3,(H,5,6)
InChIKeyHWAJOWIRDJNYKD-UHFFFAOYSA-N
XLogP3.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-methoxy-3-methylbut-1-ynyl)naphthalene;3-methoxyprop-2-enoic acid?
The IUPAC name of 2-(3-methoxy-3-methylbut-1-ynyl)naphthalene;3-methoxyprop-2-enoic acid (CID 67737858) is 2-(3-methoxy-3-methylbut-1-ynyl)naphthalene;3-methoxyprop-2-enoic acid.
What is the SMILES notation for 2-(3-methoxy-3-methylbut-1-ynyl)naphthalene;3-methoxyprop-2-enoic acid?
The canonical SMILES for 2-(3-methoxy-3-methylbut-1-ynyl)naphthalene;3-methoxyprop-2-enoic acid is COC(C)(C)C#Cc1ccc2ccccc2c1.COC=CC(=O)O.
What is the InChIKey of 2-(3-methoxy-3-methylbut-1-ynyl)naphthalene;3-methoxyprop-2-enoic acid?
The InChIKey is HWAJOWIRDJNYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O.C4H6O3/c1-16(2,17-3)11-10-13-8-9-14-6-4-5-7-15(14)12-13;1-7-3-2-4(5)6/h4-9,12H,1-3H3;2-3H,1H3,(H,5,6).
What are the key properties of 2-(3-methoxy-3-methylbut-1-ynyl)naphthalene;3-methoxyprop-2-enoic acid?
2-(3-methoxy-3-methylbut-1-ynyl)naphthalene;3-methoxyprop-2-enoic acid has a molecular weight of 326.39 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-3-methylbut-1-ynyl)naphthalene;3-methoxyprop-2-enoic acid is sourced from PubChem (CID 67737858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).