1-buta-1,3-diynyl-4-[3-(2-methylpropoxy)phenyl]benzene

C20H18O — CID 139636207

IUPAC1-buta-1,3-diynyl-4-[3-(2-methylpropoxy)phenyl]benzene
SMILESC#CC#Cc1ccc(-c2cccc(OCC(C)C)c2)cc1
InChIInChI=1S/C20H18O/c1-4-5-7-17-10-12-18(13-11-17)19-8-6-9-20(14-19)21-15-16(2)3/h1,6,8-14,16H,15H2,2-3H3
InChIKeyKLQCMZIJRGCNOM-UHFFFAOYSA-N
MW274.36 g/mol
LogP4.37
Rot. Bonds4

About 1-buta-1,3-diynyl-4-[3-(2-methylpropoxy)phenyl]benzene

1-buta-1,3-diynyl-4-[3-(2-methylpropoxy)phenyl]benzene (PubChem CID 139636207) has the molecular formula C20H18O and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-buta-1,3-diynyl-4-[3-(2-methylpropoxy)phenyl]benzene.

Molecular Properties

Compound Name1-buta-1,3-diynyl-4-[3-(2-methylpropoxy)phenyl]benzene
PubChem CID139636207
Molecular FormulaC20H18O
Molecular Weight274.36 g/mol
Exact Mass274.14
IUPAC Name1-buta-1,3-diynyl-4-[3-(2-methylpropoxy)phenyl]benzene
SMILESC#CC#Cc1ccc(-c2cccc(OCC(C)C)c2)cc1
InChIInChI=1S/C20H18O/c1-4-5-7-17-10-12-18(13-11-17)19-8-6-9-20(14-19)21-15-16(2)3/h1,6,8-14,16H,15H2,2-3H3
InChIKeyKLQCMZIJRGCNOM-UHFFFAOYSA-N
XLogP4.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

diethyl-bis[4-[3-(2-methylpropoxy)phenyl]phenyl]silane
CID 177480590
1-methyl-3-[3-(2-methylpropoxy)phenyl]benzene
CID 144804713
[3-[3-(2-methylpropoxy)phenyl]phenyl] acetate
CID 91802880
1-(3-chloroprop-1-ynyl)-3-(2-methylpropoxy)benzene
CID 60799909
2-[3-[4-(2-methylpropoxy)phenyl]phenyl]ethanamine;hydrochloride
CID 164606887
1-(2-methylpropoxy)-3-propan-2-ylbenzene
CID 23399142
ethane;1-(2-methylpropoxy)-3-propan-2-ylbenzene
CID 142361256
1-(2-methylpropoxy)-3-prop-2-enylbenzene
CID 91656681
1-(methylsulfanylmethoxy)-3-phenylbenzene
CID 56983250
1-[3-(2-methylpropoxy)phenyl]propan-2-amine
CID 60907864
[3-(2-methylpropoxy)phenyl]hydrazine
CID 55281229
1-[(E)-2-cyclopropylethenyl]-2-[3-(2-methylpropoxy)phenyl]benzene
CID 155932805

Frequently Asked Questions

What is the IUPAC name of 1-buta-1,3-diynyl-4-[3-(2-methylpropoxy)phenyl]benzene?
The IUPAC name of 1-buta-1,3-diynyl-4-[3-(2-methylpropoxy)phenyl]benzene (CID 139636207) is 1-buta-1,3-diynyl-4-[3-(2-methylpropoxy)phenyl]benzene.
What is the SMILES notation for 1-buta-1,3-diynyl-4-[3-(2-methylpropoxy)phenyl]benzene?
The canonical SMILES for 1-buta-1,3-diynyl-4-[3-(2-methylpropoxy)phenyl]benzene is C#CC#Cc1ccc(-c2cccc(OCC(C)C)c2)cc1.
What is the InChIKey of 1-buta-1,3-diynyl-4-[3-(2-methylpropoxy)phenyl]benzene?
The InChIKey is KLQCMZIJRGCNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O/c1-4-5-7-17-10-12-18(13-11-17)19-8-6-9-20(14-19)21-15-16(2)3/h1,6,8-14,16H,15H2,2-3H3.
What are the key properties of 1-buta-1,3-diynyl-4-[3-(2-methylpropoxy)phenyl]benzene?
1-buta-1,3-diynyl-4-[3-(2-methylpropoxy)phenyl]benzene has a molecular weight of 274.36 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,3-diynyl-4-[3-(2-methylpropoxy)phenyl]benzene is sourced from PubChem (CID 139636207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).