ethyl 3-[2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C19H32O6S — CID 68745344

IUPACethyl 3-[2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1C(C=C(C(=O)OC(C)(C)C)S(=O)(=O)C(C)(C)C)C1(C)C
InChIInChI=1S/C19H32O6S/c1-10-24-16(21)14-12(19(14,8)9)11-13(15(20)25-17(2,3)4)26(22,23)18(5,6)7/h11-12,14H,10H2,1-9H3
InChIKeySGYXQOMMYJCXIN-UHFFFAOYSA-N
MW388.53 g/mol
LogP3.26
Rot. Bonds5

About ethyl 3-[2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

ethyl 3-[2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 68745344) has the molecular formula C19H32O6S and a molecular weight of 388.53 g/mol. Its IUPAC name is ethyl 3-[2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID68745344
Molecular FormulaC19H32O6S
Molecular Weight388.53 g/mol
Exact Mass388.19
IUPAC Nameethyl 3-[2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1C(C=C(C(=O)OC(C)(C)C)S(=O)(=O)C(C)(C)C)C1(C)C
InChIInChI=1S/C19H32O6S/c1-10-24-16(21)14-12(19(14,8)9)11-13(15(20)25-17(2,3)4)26(22,23)18(5,6)7/h11-12,14H,10H2,1-9H3
InChIKeySGYXQOMMYJCXIN-UHFFFAOYSA-N
XLogP3.26
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of ethyl 3-[2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 68745344) is ethyl 3-[2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 3-[2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl 3-[2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is CCOC(=O)C1C(C=C(C(=O)OC(C)(C)C)S(=O)(=O)C(C)(C)C)C1(C)C.
What is the InChIKey of ethyl 3-[2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is SGYXQOMMYJCXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O6S/c1-10-24-16(21)14-12(19(14,8)9)11-13(15(20)25-17(2,3)4)26(22,23)18(5,6)7/h11-12,14H,10H2,1-9H3.
What are the key properties of ethyl 3-[2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
ethyl 3-[2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 388.53 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-tert-butylsulfonyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 68745344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).