4-methoxybut-2-ynoxybenzene

C11H12O2 — CID 130831376

IUPAC4-methoxybut-2-ynoxybenzene
SMILESCOCC#CCOc1ccccc1
InChIInChI=1S/C11H12O2/c1-12-9-5-6-10-13-11-7-3-2-4-8-11/h2-4,7-8H,9-10H2,1H3
InChIKeyQMVDJBBFFRKYQM-UHFFFAOYSA-N
MW176.21 g/mol
LogP1.72
Rot. Bonds3

About 4-methoxybut-2-ynoxybenzene

4-methoxybut-2-ynoxybenzene (PubChem CID 130831376) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 4-methoxybut-2-ynoxybenzene.

Molecular Properties

Compound Name4-methoxybut-2-ynoxybenzene
PubChem CID130831376
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name4-methoxybut-2-ynoxybenzene
SMILESCOCC#CCOc1ccccc1
InChIInChI=1S/C11H12O2/c1-12-9-5-6-10-13-11-7-3-2-4-8-11/h2-4,7-8H,9-10H2,1H3
InChIKeyQMVDJBBFFRKYQM-UHFFFAOYSA-N
XLogP1.72
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 ≤ 51.72
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

4-bromobut-2-ynoxybenzene
CID 11345128
N,N-bis(4-phenoxybut-2-ynyl)aniline
CID 142772282
1-pent-2-ynoxy-4-phenylbenzene
CID 59780116
ethane;prop-2-ynoxybenzene
CID 144946264
1-(3-phenoxyprop-1-ynyl)-4-propan-2-ylbenzene
CID 58591685
3-methoxyprop-1-ynyl(triphenyl)stannane
CID 11304672
3-(4-methoxybut-2-ynoxy)propylbenzene
CID 101462105
3-methoxyprop-1-ynyl-dimethyl-phenylsilane
CID 140704450
1-but-2-ynoxy-3-methoxybenzene
CID 12759697
ethoxybenzene chloride
CID 21193593
ethane;2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxybenzene
CID 154643071
1-(4-iodobut-2-ynoxy)-4-methylbenzene
CID 19849495

Frequently Asked Questions

What is the IUPAC name of 4-methoxybut-2-ynoxybenzene?
The IUPAC name of 4-methoxybut-2-ynoxybenzene (CID 130831376) is 4-methoxybut-2-ynoxybenzene.
What is the SMILES notation for 4-methoxybut-2-ynoxybenzene?
The canonical SMILES for 4-methoxybut-2-ynoxybenzene is COCC#CCOc1ccccc1.
What is the InChIKey of 4-methoxybut-2-ynoxybenzene?
The InChIKey is QMVDJBBFFRKYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-12-9-5-6-10-13-11-7-3-2-4-8-11/h2-4,7-8H,9-10H2,1H3.
What are the key properties of 4-methoxybut-2-ynoxybenzene?
4-methoxybut-2-ynoxybenzene has a molecular weight of 176.21 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxybut-2-ynoxybenzene is sourced from PubChem (CID 130831376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).