1-but-1-ynyl-2,5-dimethoxy-4-prop-1-ynylbenzene

C15H16O2 — CID 90345827

IUPAC1-but-1-ynyl-2,5-dimethoxy-4-prop-1-ynylbenzene
SMILESCC#Cc1cc(OC)c(C#CCC)cc1OC
InChIInChI=1S/C15H16O2/c1-5-7-9-13-11-14(16-3)12(8-6-2)10-15(13)17-4/h10-11H,5H2,1-4H3
InChIKeyWOJQXDKAVDBTHT-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.84
Rot. Bonds2

About 1-but-1-ynyl-2,5-dimethoxy-4-prop-1-ynylbenzene

1-but-1-ynyl-2,5-dimethoxy-4-prop-1-ynylbenzene (PubChem CID 90345827) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-but-1-ynyl-2,5-dimethoxy-4-prop-1-ynylbenzene.

Molecular Properties

Compound Name1-but-1-ynyl-2,5-dimethoxy-4-prop-1-ynylbenzene
PubChem CID90345827
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name1-but-1-ynyl-2,5-dimethoxy-4-prop-1-ynylbenzene
SMILESCC#Cc1cc(OC)c(C#CCC)cc1OC
InChIInChI=1S/C15H16O2/c1-5-7-9-13-11-14(16-3)12(8-6-2)10-15(13)17-4/h10-11H,5H2,1-4H3
InChIKeyWOJQXDKAVDBTHT-UHFFFAOYSA-N
XLogP2.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-1-ynyl-2,5-dimethoxy-4-prop-1-ynylbenzene?
The IUPAC name of 1-but-1-ynyl-2,5-dimethoxy-4-prop-1-ynylbenzene (CID 90345827) is 1-but-1-ynyl-2,5-dimethoxy-4-prop-1-ynylbenzene.
What is the SMILES notation for 1-but-1-ynyl-2,5-dimethoxy-4-prop-1-ynylbenzene?
The canonical SMILES for 1-but-1-ynyl-2,5-dimethoxy-4-prop-1-ynylbenzene is CC#Cc1cc(OC)c(C#CCC)cc1OC.
What is the InChIKey of 1-but-1-ynyl-2,5-dimethoxy-4-prop-1-ynylbenzene?
The InChIKey is WOJQXDKAVDBTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2/c1-5-7-9-13-11-14(16-3)12(8-6-2)10-15(13)17-4/h10-11H,5H2,1-4H3.
What are the key properties of 1-but-1-ynyl-2,5-dimethoxy-4-prop-1-ynylbenzene?
1-but-1-ynyl-2,5-dimethoxy-4-prop-1-ynylbenzene has a molecular weight of 228.29 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-1-ynyl-2,5-dimethoxy-4-prop-1-ynylbenzene is sourced from PubChem (CID 90345827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).