1-but-2-ynoxy-3-methoxybenzene

C11H12O2 — CID 12759697

IUPAC1-but-2-ynoxy-3-methoxybenzene
SMILESCC#CCOc1cccc(OC)c1
InChIInChI=1S/C11H12O2/c1-3-4-8-13-11-7-5-6-10(9-11)12-2/h5-7,9H,8H2,1-2H3
InChIKeyDTCJFJYOGZSGCA-UHFFFAOYSA-N
MW176.21 g/mol
LogP2.10
Rot. Bonds3

About 1-but-2-ynoxy-3-methoxybenzene

1-but-2-ynoxy-3-methoxybenzene (PubChem CID 12759697) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 1-but-2-ynoxy-3-methoxybenzene.

Molecular Properties

Compound Name1-but-2-ynoxy-3-methoxybenzene
PubChem CID12759697
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name1-but-2-ynoxy-3-methoxybenzene
SMILESCC#CCOc1cccc(OC)c1
InChIInChI=1S/C11H12O2/c1-3-4-8-13-11-7-5-6-10(9-11)12-2/h5-7,9H,8H2,1-2H3
InChIKeyDTCJFJYOGZSGCA-UHFFFAOYSA-N
XLogP2.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-3-[3-(4-methoxyphenyl)prop-2-ynoxy]benzene
CID 165353497
2-(3-methoxyphenoxy)acetonitrile
CID 11041031
3-but-2-ynoxybenzonitrile;3-[4-(3-cyanophenoxy)but-2-ynoxy]benzonitrile;methane
CID 157450705
1-(3-but-2-ynoxyphenyl)ethanamine
CID 62310517
2-(3-but-2-ynoxyphenoxy)-N-methylacetamide
CID 75508492
but-2-ynyl 3-methoxybenzoate
CID 166823882
(3-methoxyphenoxy)methanol
CID 10442564
1-(chloromethoxy)-3-methoxybenzene
CID 59086252
tris(1,3-dimethoxybenzene);phosphane
CID 160853878
azane;1,3-dimethoxybenzene
CID 70210283
CID 172849383
CID 172849383
1-methoxy-3-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]benzene
CID 2263044

Frequently Asked Questions

What is the IUPAC name of 1-but-2-ynoxy-3-methoxybenzene?
The IUPAC name of 1-but-2-ynoxy-3-methoxybenzene (CID 12759697) is 1-but-2-ynoxy-3-methoxybenzene.
What is the SMILES notation for 1-but-2-ynoxy-3-methoxybenzene?
The canonical SMILES for 1-but-2-ynoxy-3-methoxybenzene is CC#CCOc1cccc(OC)c1.
What is the InChIKey of 1-but-2-ynoxy-3-methoxybenzene?
The InChIKey is DTCJFJYOGZSGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-3-4-8-13-11-7-5-6-10(9-11)12-2/h5-7,9H,8H2,1-2H3.
What are the key properties of 1-but-2-ynoxy-3-methoxybenzene?
1-but-2-ynoxy-3-methoxybenzene has a molecular weight of 176.21 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynoxy-3-methoxybenzene is sourced from PubChem (CID 12759697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).