bis[2-methyl-4-(3-methylphenyl)but-3-yn-2-yl] carbonate

C25H26O3 — CID 175106539

IUPACbis[2-methyl-4-(3-methylphenyl)but-3-yn-2-yl] carbonate
SMILESCc1cccc(C#CC(C)(C)OC(=O)OC(C)(C)C#Cc2cccc(C)c2)c1
InChIInChI=1S/C25H26O3/c1-19-9-7-11-21(17-19)13-15-24(3,4)27-23(26)28-25(5,6)16-14-22-12-8-10-20(2)18-22/h7-12,17-18H,1-6H3
InChIKeyYCPSGBMTNUJNBN-UHFFFAOYSA-N
MW374.48 g/mol
LogP5.42
Rot. Bonds2

About bis[2-methyl-4-(3-methylphenyl)but-3-yn-2-yl] carbonate

bis[2-methyl-4-(3-methylphenyl)but-3-yn-2-yl] carbonate (PubChem CID 175106539) has the molecular formula C25H26O3 and a molecular weight of 374.48 g/mol. Its IUPAC name is bis[2-methyl-4-(3-methylphenyl)but-3-yn-2-yl] carbonate.

Molecular Properties

Compound Namebis[2-methyl-4-(3-methylphenyl)but-3-yn-2-yl] carbonate
PubChem CID175106539
Molecular FormulaC25H26O3
Molecular Weight374.48 g/mol
Exact Mass374.19
IUPAC Namebis[2-methyl-4-(3-methylphenyl)but-3-yn-2-yl] carbonate
SMILESCc1cccc(C#CC(C)(C)OC(=O)OC(C)(C)C#Cc2cccc(C)c2)c1
InChIInChI=1S/C25H26O3/c1-19-9-7-11-21(17-19)13-15-24(3,4)27-23(26)28-25(5,6)16-14-22-12-8-10-20(2)18-22/h7-12,17-18H,1-6H3
InChIKeyYCPSGBMTNUJNBN-UHFFFAOYSA-N
XLogP5.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-(3-methylphenyl)but-3-yn-2-amine
CID 63997683
ethane;1-methoxy-2-methyl-4-(3-methylphenyl)but-3-yn-2-ol
CID 156800255
bis[2-methyl-4-(4-nitrophenyl)but-3-yn-2-yl] carbonate
CID 175112896
1-methoxy-4-(methoxymethyl)-2-methyl-6-(3-methylphenyl)hex-5-yne-2,4-diol
CID 167219180
[3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonylphenyl]-diphenylsulfanium
CID 169051330
1-methyl-3-[6-(3-methylphenyl)hexa-1,3,5-triynyl]benzene
CID 58986459
4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonyloxybenzoic acid
CID 170686155
ethane;1-methyl-3,5-bis[2-(3-methylphenyl)ethynyl]benzene
CID 145152115
2-(3-methylphenyl)ethynamine
CID 139714953
1-methyl-3-[3-[3-(3-methylphenyl)prop-2-ynoxy]prop-1-ynyl]benzene
CID 70506161
1-(3-methylphenyl)-3-phenylprop-2-yn-1-one
CID 12660273
diethyl 2,2-bis[5-(3-methylphenyl)penta-2,4-diynyl]propanedioate
CID 138975409

Frequently Asked Questions

What is the IUPAC name of bis[2-methyl-4-(3-methylphenyl)but-3-yn-2-yl] carbonate?
The IUPAC name of bis[2-methyl-4-(3-methylphenyl)but-3-yn-2-yl] carbonate (CID 175106539) is bis[2-methyl-4-(3-methylphenyl)but-3-yn-2-yl] carbonate.
What is the SMILES notation for bis[2-methyl-4-(3-methylphenyl)but-3-yn-2-yl] carbonate?
The canonical SMILES for bis[2-methyl-4-(3-methylphenyl)but-3-yn-2-yl] carbonate is Cc1cccc(C#CC(C)(C)OC(=O)OC(C)(C)C#Cc2cccc(C)c2)c1.
What is the InChIKey of bis[2-methyl-4-(3-methylphenyl)but-3-yn-2-yl] carbonate?
The InChIKey is YCPSGBMTNUJNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O3/c1-19-9-7-11-21(17-19)13-15-24(3,4)27-23(26)28-25(5,6)16-14-22-12-8-10-20(2)18-22/h7-12,17-18H,1-6H3.
What are the key properties of bis[2-methyl-4-(3-methylphenyl)but-3-yn-2-yl] carbonate?
bis[2-methyl-4-(3-methylphenyl)but-3-yn-2-yl] carbonate has a molecular weight of 374.48 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-methyl-4-(3-methylphenyl)but-3-yn-2-yl] carbonate is sourced from PubChem (CID 175106539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).