1-but-1-en-3-ynyl-5-ethenyl-4-methoxy-2-methylbenzene

C14H14O — CID 90737109

IUPAC1-but-1-en-3-ynyl-5-ethenyl-4-methoxy-2-methylbenzene
SMILESC#CC=Cc1cc(C=C)c(OC)cc1C
InChIInChI=1S/C14H14O/c1-5-7-8-13-10-12(6-2)14(15-4)9-11(13)3/h1,6-10H,2H2,3-4H3
InChIKeyJTMFIDAHDBQBTB-UHFFFAOYSA-N
MW198.26 g/mol
LogP3.29
Rot. Bonds3

About 1-but-1-en-3-ynyl-5-ethenyl-4-methoxy-2-methylbenzene

1-but-1-en-3-ynyl-5-ethenyl-4-methoxy-2-methylbenzene (PubChem CID 90737109) has the molecular formula C14H14O and a molecular weight of 198.26 g/mol. Its IUPAC name is 1-but-1-en-3-ynyl-5-ethenyl-4-methoxy-2-methylbenzene.

Molecular Properties

Compound Name1-but-1-en-3-ynyl-5-ethenyl-4-methoxy-2-methylbenzene
PubChem CID90737109
Molecular FormulaC14H14O
Molecular Weight198.26 g/mol
Exact Mass198.10
IUPAC Name1-but-1-en-3-ynyl-5-ethenyl-4-methoxy-2-methylbenzene
SMILESC#CC=Cc1cc(C=C)c(OC)cc1C
InChIInChI=1S/C14H14O/c1-5-7-8-13-10-12(6-2)14(15-4)9-11(13)3/h1,6-10H,2H2,3-4H3
InChIKeyJTMFIDAHDBQBTB-UHFFFAOYSA-N
XLogP3.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-en-3-ynyl-5-ethenyl-4-methoxy-2-methylbenzene?
The IUPAC name of 1-but-1-en-3-ynyl-5-ethenyl-4-methoxy-2-methylbenzene (CID 90737109) is 1-but-1-en-3-ynyl-5-ethenyl-4-methoxy-2-methylbenzene.
What is the SMILES notation for 1-but-1-en-3-ynyl-5-ethenyl-4-methoxy-2-methylbenzene?
The canonical SMILES for 1-but-1-en-3-ynyl-5-ethenyl-4-methoxy-2-methylbenzene is C#CC=Cc1cc(C=C)c(OC)cc1C.
What is the InChIKey of 1-but-1-en-3-ynyl-5-ethenyl-4-methoxy-2-methylbenzene?
The InChIKey is JTMFIDAHDBQBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O/c1-5-7-8-13-10-12(6-2)14(15-4)9-11(13)3/h1,6-10H,2H2,3-4H3.
What are the key properties of 1-but-1-en-3-ynyl-5-ethenyl-4-methoxy-2-methylbenzene?
1-but-1-en-3-ynyl-5-ethenyl-4-methoxy-2-methylbenzene has a molecular weight of 198.26 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-1-en-3-ynyl-5-ethenyl-4-methoxy-2-methylbenzene is sourced from PubChem (CID 90737109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).