ethyl 4-[2,4,6-tri(propan-2-yl)phenyl]but-3-ynoate

C21H30O2 — CID 170472261

IUPACethyl 4-[2,4,6-tri(propan-2-yl)phenyl]but-3-ynoate
SMILESCCOC(=O)CC#Cc1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C21H30O2/c1-8-23-21(22)11-9-10-18-19(15(4)5)12-17(14(2)3)13-20(18)16(6)7/h12-16H,8,11H2,1-7H3
InChIKeyDFCDDPPLWFZRIV-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.36
Rot. Bonds5

About ethyl 4-[2,4,6-tri(propan-2-yl)phenyl]but-3-ynoate

ethyl 4-[2,4,6-tri(propan-2-yl)phenyl]but-3-ynoate (PubChem CID 170472261) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is ethyl 4-[2,4,6-tri(propan-2-yl)phenyl]but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-[2,4,6-tri(propan-2-yl)phenyl]but-3-ynoate
PubChem CID170472261
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Nameethyl 4-[2,4,6-tri(propan-2-yl)phenyl]but-3-ynoate
SMILESCCOC(=O)CC#Cc1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C21H30O2/c1-8-23-21(22)11-9-10-18-19(15(4)5)12-17(14(2)3)13-20(18)16(6)7/h12-16H,8,11H2,1-7H3
InChIKeyDFCDDPPLWFZRIV-UHFFFAOYSA-N
XLogP5.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2,3,5,6-tetrafluorophenyl)but-3-ynoate
CID 170471488
ethyl 4-(2-bromo-4,6-difluorophenyl)but-3-ynoate
CID 170472348
2-(4-bromobut-1-ynyl)-1,3,5-tri(propan-2-yl)benzene
CID 170467088
ethyl 4-(2-bromo-5-chlorophenyl)but-3-ynoate
CID 170472311
ethyl 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-ynoate
CID 170472079
ethyl 4-(2-amino-6-methylphenyl)but-3-ynoate
CID 170470964
ethyl 4-(3,5-diformylphenyl)but-3-ynoate
CID 170471533
ethyl 4-(2-cyano-4,5-difluorophenyl)but-3-ynoate
CID 170471655
ethyl 4-(2-fluoro-4-methylphenyl)but-3-ynoate
CID 170470772
ethyl 4-(2-chloro-5-methylphenyl)but-3-ynoate
CID 170470766
ethyl 4-(3-ethynylphenyl)but-3-ynoate
CID 170470783
ethyl 4-[4-(difluoromethyl)-3-fluorophenyl]but-3-ynoate
CID 170471481

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,4,6-tri(propan-2-yl)phenyl]but-3-ynoate?
The IUPAC name of ethyl 4-[2,4,6-tri(propan-2-yl)phenyl]but-3-ynoate (CID 170472261) is ethyl 4-[2,4,6-tri(propan-2-yl)phenyl]but-3-ynoate.
What is the SMILES notation for ethyl 4-[2,4,6-tri(propan-2-yl)phenyl]but-3-ynoate?
The canonical SMILES for ethyl 4-[2,4,6-tri(propan-2-yl)phenyl]but-3-ynoate is CCOC(=O)CC#Cc1c(C(C)C)cc(C(C)C)cc1C(C)C.
What is the InChIKey of ethyl 4-[2,4,6-tri(propan-2-yl)phenyl]but-3-ynoate?
The InChIKey is DFCDDPPLWFZRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2/c1-8-23-21(22)11-9-10-18-19(15(4)5)12-17(14(2)3)13-20(18)16(6)7/h12-16H,8,11H2,1-7H3.
What are the key properties of ethyl 4-[2,4,6-tri(propan-2-yl)phenyl]but-3-ynoate?
ethyl 4-[2,4,6-tri(propan-2-yl)phenyl]but-3-ynoate has a molecular weight of 314.47 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,4,6-tri(propan-2-yl)phenyl]but-3-ynoate is sourced from PubChem (CID 170472261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).