1-decoxy-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene

C27H32O — CID 10429384

IUPAC1-decoxy-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene
SMILESCCCCCCCCCCOc1ccc(C#CC#Cc2ccc(C)cc2)cc1
InChIInChI=1S/C27H32O/c1-3-4-5-6-7-8-9-12-23-28-27-21-19-26(20-22-27)14-11-10-13-25-17-15-24(2)16-18-25/h15-22H,3-9,12,23H2,1-2H3
InChIKeyWDUKIZYROSNINU-UHFFFAOYSA-N
MW372.55 g/mol
LogP6.92
Rot. Bonds10

About 1-decoxy-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene

1-decoxy-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene (PubChem CID 10429384) has the molecular formula C27H32O and a molecular weight of 372.55 g/mol. Its IUPAC name is 1-decoxy-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene.

Molecular Properties

Compound Name1-decoxy-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene
PubChem CID10429384
Molecular FormulaC27H32O
Molecular Weight372.55 g/mol
Exact Mass372.25
IUPAC Name1-decoxy-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene
SMILESCCCCCCCCCCOc1ccc(C#CC#Cc2ccc(C)cc2)cc1
InChIInChI=1S/C27H32O/c1-3-4-5-6-7-8-9-12-23-28-27-21-19-26(20-22-27)14-11-10-13-25-17-15-24(2)16-18-25/h15-22H,3-9,12,23H2,1-2H3
InChIKeyWDUKIZYROSNINU-UHFFFAOYSA-N
XLogP6.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
3-(4-heptoxyphenyl)prop-2-ynenitrile
CID 70500361
ethane;formic acid;1-hexoxy-4-[2-(4-methylphenyl)ethynyl]benzene
CID 154693915
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-di(tetradecoxy)benzene
CID 57023723
1-decoxy-4-methylbenzene;hexadeca-2,4,6,8,10,12,14-heptayne;molecular hydrogen;hydrate
CID 159488008
1-butoxy-4-[2-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethynyl]benzene
CID 141226399
1-nitro-4-[4-(4-octoxyphenyl)buta-1,3-diynyl]benzene
CID 10022348
5-decoxy-1,2,3-trimethylbenzene;1-methyl-4-prop-1-ynylbenzene
CID 162161210
(4-hexadecoxyphenyl)-(4-methylphenyl)diazene
CID 102454987
3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol
CID 4556199

Frequently Asked Questions

What is the IUPAC name of 1-decoxy-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene?
The IUPAC name of 1-decoxy-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene (CID 10429384) is 1-decoxy-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene.
What is the SMILES notation for 1-decoxy-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene?
The canonical SMILES for 1-decoxy-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene is CCCCCCCCCCOc1ccc(C#CC#Cc2ccc(C)cc2)cc1.
What is the InChIKey of 1-decoxy-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene?
The InChIKey is WDUKIZYROSNINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O/c1-3-4-5-6-7-8-9-12-23-28-27-21-19-26(20-22-27)14-11-10-13-25-17-15-24(2)16-18-25/h15-22H,3-9,12,23H2,1-2H3.
What are the key properties of 1-decoxy-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene?
1-decoxy-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene has a molecular weight of 372.55 g/mol, XLogP of 6.92, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decoxy-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene is sourced from PubChem (CID 10429384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).