1-but-1-ynyl-4-(2-methoxyethoxy)benzene

C13H16O2 — CID 118700048

IUPAC1-but-1-ynyl-4-(2-methoxyethoxy)benzene
SMILESCCC#Cc1ccc(OCCOC)cc1
InChIInChI=1S/C13H16O2/c1-3-4-5-12-6-8-13(9-7-12)15-11-10-14-2/h6-9H,3,10-11H2,1-2H3
InChIKeyRORGJMFUMXSVDM-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.47
Rot. Bonds4

About 1-but-1-ynyl-4-(2-methoxyethoxy)benzene

1-but-1-ynyl-4-(2-methoxyethoxy)benzene (PubChem CID 118700048) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 1-but-1-ynyl-4-(2-methoxyethoxy)benzene.

Molecular Properties

Compound Name1-but-1-ynyl-4-(2-methoxyethoxy)benzene
PubChem CID118700048
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name1-but-1-ynyl-4-(2-methoxyethoxy)benzene
SMILESCCC#Cc1ccc(OCCOC)cc1
InChIInChI=1S/C13H16O2/c1-3-4-5-12-6-8-13(9-7-12)15-11-10-14-2/h6-9H,3,10-11H2,1-2H3
InChIKeyRORGJMFUMXSVDM-UHFFFAOYSA-N
XLogP2.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-decoxyphenyl)ethynyl]-3,5-bis[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]benzene
CID 101486311
1-(2-methoxyethoxy)-4-methylsulfanyloxybenzene
CID 59702789
4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzonitrile
CID 177395107
4-[2-(2-methoxyethoxy)ethoxy]benzonitrile
CID 43289507
4-[4-(2-ethoxyethoxy)phenyl]but-3-yn-1-ol
CID 60801474
3-[4-(2-butoxyethoxy)phenyl]prop-2-yn-1-ol
CID 54956139
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-[1,2,2-tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzene
CID 102529965
2-[4-(2-methoxyethoxy)phenyl]propan-2-amine
CID 95440689
4-(4-propoxyphenyl)but-3-yn-1-ol
CID 60800610
1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene
CID 67827476
10-[4-[[4-[2-[4-(2-methoxyethoxy)phenyl]ethynyl]phenyl]diazenyl]phenoxy]decan-1-ol
CID 102104313
3-(4-but-1-ynylphenyl)prop-2-ynylphosphane
CID 70372092

Frequently Asked Questions

What is the IUPAC name of 1-but-1-ynyl-4-(2-methoxyethoxy)benzene?
The IUPAC name of 1-but-1-ynyl-4-(2-methoxyethoxy)benzene (CID 118700048) is 1-but-1-ynyl-4-(2-methoxyethoxy)benzene.
What is the SMILES notation for 1-but-1-ynyl-4-(2-methoxyethoxy)benzene?
The canonical SMILES for 1-but-1-ynyl-4-(2-methoxyethoxy)benzene is CCC#Cc1ccc(OCCOC)cc1.
What is the InChIKey of 1-but-1-ynyl-4-(2-methoxyethoxy)benzene?
The InChIKey is RORGJMFUMXSVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-3-4-5-12-6-8-13(9-7-12)15-11-10-14-2/h6-9H,3,10-11H2,1-2H3.
What are the key properties of 1-but-1-ynyl-4-(2-methoxyethoxy)benzene?
1-but-1-ynyl-4-(2-methoxyethoxy)benzene has a molecular weight of 204.27 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-1-ynyl-4-(2-methoxyethoxy)benzene is sourced from PubChem (CID 118700048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).