dimethyl 2-[3,5-ditert-butyl-2-(3-phenylprop-2-ynoxy)phenyl]cyclopropane-1,1-dicarboxylate

C30H36O5 — CID 139257298

IUPACdimethyl 2-[3,5-ditert-butyl-2-(3-phenylprop-2-ynoxy)phenyl]cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC1c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC#Cc1ccccc1
InChIInChI=1S/C30H36O5/c1-28(2,3)21-17-22(24-19-30(24,26(31)33-7)27(32)34-8)25(23(18-21)29(4,5)6)35-16-12-15-20-13-10-9-11-14-20/h9-11,13-14,17-18,24H,16,19H2,1-8H3
InChIKeyYNMRFMMVTMJMME-UHFFFAOYSA-N
MW476.61 g/mol
LogP5.53
Rot. Bonds5

About dimethyl 2-[3,5-ditert-butyl-2-(3-phenylprop-2-ynoxy)phenyl]cyclopropane-1,1-dicarboxylate

dimethyl 2-[3,5-ditert-butyl-2-(3-phenylprop-2-ynoxy)phenyl]cyclopropane-1,1-dicarboxylate (PubChem CID 139257298) has the molecular formula C30H36O5 and a molecular weight of 476.61 g/mol. Its IUPAC name is dimethyl 2-[3,5-ditert-butyl-2-(3-phenylprop-2-ynoxy)phenyl]cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[3,5-ditert-butyl-2-(3-phenylprop-2-ynoxy)phenyl]cyclopropane-1,1-dicarboxylate
PubChem CID139257298
Molecular FormulaC30H36O5
Molecular Weight476.61 g/mol
Exact Mass476.26
IUPAC Namedimethyl 2-[3,5-ditert-butyl-2-(3-phenylprop-2-ynoxy)phenyl]cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC1c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC#Cc1ccccc1
InChIInChI=1S/C30H36O5/c1-28(2,3)21-17-22(24-19-30(24,26(31)33-7)27(32)34-8)25(23(18-21)29(4,5)6)35-16-12-15-20-13-10-9-11-14-20/h9-11,13-14,17-18,24H,16,19H2,1-8H3
InChIKeyYNMRFMMVTMJMME-UHFFFAOYSA-N
XLogP5.53
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.61
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[2-(2-phenylethynyl)phenyl]cyclopropane-1,1-dicarboxylate
CID 135028383
dimethyl 2-naphthalen-1-ylcyclopropane-1,1-dicarboxylate
CID 132540327
dimethyl 2-[2-(2-quinolin-3-ylethynyl)phenyl]cyclopropane-1,1-dicarboxylate
CID 135028571
CID 102307966
CID 102307966
2-methoxycarbonyl-2-methyl-5-phenylpent-4-ynoic acid
CID 114899644
cis-(1S,2S)-2-(2-ethynylphenyl)-1-methoxycarbonylcyclopropane-1-carboxylic acid
CID 102368841
dimethyl 2-(2-ethenylphenyl)cyclopropane-1,1-dicarboxylate
CID 135073558
2-methyl-2-(3-phenylprop-2-ynylsulfanyl)propanoic acid
CID 81222643
dimethyl 10-benzyl-9-oxa-10-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate
CID 135066981
dimethyl (2S,5R)-5-phenyl-2-(2-phenylethynyl)oxolane-3,3-dicarboxylate
CID 11222265
1-O-phenyl 2-O-(2,4,6-tritert-butylphenyl) oxalate
CID 15254869
trans-1-O'-benzyl 1-O-methyl (1S,2R)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]cyclopropane-1,1-dicarboxylate
CID 10575489

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3,5-ditert-butyl-2-(3-phenylprop-2-ynoxy)phenyl]cyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-[3,5-ditert-butyl-2-(3-phenylprop-2-ynoxy)phenyl]cyclopropane-1,1-dicarboxylate (CID 139257298) is dimethyl 2-[3,5-ditert-butyl-2-(3-phenylprop-2-ynoxy)phenyl]cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-[3,5-ditert-butyl-2-(3-phenylprop-2-ynoxy)phenyl]cyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-[3,5-ditert-butyl-2-(3-phenylprop-2-ynoxy)phenyl]cyclopropane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC1c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC#Cc1ccccc1.
What is the InChIKey of dimethyl 2-[3,5-ditert-butyl-2-(3-phenylprop-2-ynoxy)phenyl]cyclopropane-1,1-dicarboxylate?
The InChIKey is YNMRFMMVTMJMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O5/c1-28(2,3)21-17-22(24-19-30(24,26(31)33-7)27(32)34-8)25(23(18-21)29(4,5)6)35-16-12-15-20-13-10-9-11-14-20/h9-11,13-14,17-18,24H,16,19H2,1-8H3.
What are the key properties of dimethyl 2-[3,5-ditert-butyl-2-(3-phenylprop-2-ynoxy)phenyl]cyclopropane-1,1-dicarboxylate?
dimethyl 2-[3,5-ditert-butyl-2-(3-phenylprop-2-ynoxy)phenyl]cyclopropane-1,1-dicarboxylate has a molecular weight of 476.61 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[3,5-ditert-butyl-2-(3-phenylprop-2-ynoxy)phenyl]cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 139257298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).