2-[2-(methoxysulfonylmethyl)pentoxy]ethyl 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate

C19H36O6S — CID 170114832

IUPAC2-[2-(methoxysulfonylmethyl)pentoxy]ethyl 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate
SMILESCCCC(COCCOC(=O)C1(CC(C)(C)C)CC1C)CS(=O)(=O)OC
InChIInChI=1S/C19H36O6S/c1-7-8-16(13-26(21,22)23-6)12-24-9-10-25-17(20)19(11-15(19)2)14-18(3,4)5/h15-16H,7-14H2,1-6H3
InChIKeyZZUATSYSGKVPPO-UHFFFAOYSA-N
MW392.56 g/mol
LogP3.40
Rot. Bonds12

About 2-[2-(methoxysulfonylmethyl)pentoxy]ethyl 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate

2-[2-(methoxysulfonylmethyl)pentoxy]ethyl 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate (PubChem CID 170114832) has the molecular formula C19H36O6S and a molecular weight of 392.56 g/mol. Its IUPAC name is 2-[2-(methoxysulfonylmethyl)pentoxy]ethyl 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name2-[2-(methoxysulfonylmethyl)pentoxy]ethyl 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate
PubChem CID170114832
Molecular FormulaC19H36O6S
Molecular Weight392.56 g/mol
Exact Mass392.22
IUPAC Name2-[2-(methoxysulfonylmethyl)pentoxy]ethyl 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate
SMILESCCCC(COCCOC(=O)C1(CC(C)(C)C)CC1C)CS(=O)(=O)OC
InChIInChI=1S/C19H36O6S/c1-7-8-16(13-26(21,22)23-6)12-24-9-10-25-17(20)19(11-15(19)2)14-18(3,4)5/h15-16H,7-14H2,1-6H3
InChIKeyZZUATSYSGKVPPO-UHFFFAOYSA-N
XLogP3.40
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.56
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(ethenylamino)ethyl 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate
CID 142297629
2-(3,3-dimethylbutoxymethyl)pentane-1-sulfonamide
CID 66227328
2-(2-cyclopropylethoxymethyl)pentane-1-sulfonyl chloride
CID 106206659
2-[3-(2-methoxyethoxy)propoxymethyl]pentane-1-sulfonyl chloride
CID 103407334
2-[2-(2-propylheptoxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 66984031
2-(1-tricyclo[4.3.1.13,8]undecanyl)propan-2-yl 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate
CID 123554723
1-bromo-2-(2-methoxyethoxymethyl)pentane
CID 65011102
2-[2-(3-methoxypropoxy)ethoxymethyl]pentane-1-sulfonyl chloride
CID 103176077
2-(3-methylbutoxymethyl)pentane-1-sulfonyl chloride
CID 65012653
N-(2-aminoethyl)-1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxamide
CID 71197807
2-(2,2,2-trifluoroethoxymethyl)pentane-1-sulfonamide
CID 65013118
2-hydroxybutyl 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 67761182

Frequently Asked Questions

What is the IUPAC name of 2-[2-(methoxysulfonylmethyl)pentoxy]ethyl 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of 2-[2-(methoxysulfonylmethyl)pentoxy]ethyl 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate (CID 170114832) is 2-[2-(methoxysulfonylmethyl)pentoxy]ethyl 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for 2-[2-(methoxysulfonylmethyl)pentoxy]ethyl 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for 2-[2-(methoxysulfonylmethyl)pentoxy]ethyl 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate is CCCC(COCCOC(=O)C1(CC(C)(C)C)CC1C)CS(=O)(=O)OC.
What is the InChIKey of 2-[2-(methoxysulfonylmethyl)pentoxy]ethyl 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate?
The InChIKey is ZZUATSYSGKVPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O6S/c1-7-8-16(13-26(21,22)23-6)12-24-9-10-25-17(20)19(11-15(19)2)14-18(3,4)5/h15-16H,7-14H2,1-6H3.
What are the key properties of 2-[2-(methoxysulfonylmethyl)pentoxy]ethyl 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate?
2-[2-(methoxysulfonylmethyl)pentoxy]ethyl 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate has a molecular weight of 392.56 g/mol, XLogP of 3.40, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methoxysulfonylmethyl)pentoxy]ethyl 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 170114832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).