disodium;trans-(1R,3R)-2,2-dimethyl-3-(2-methyl-1-oxidoprop-1-enyl)cyclopropane-1-carboxylate

C10H14Na2O3 — CID 102246223

IUPACdisodium;trans-(1R,3R)-2,2-dimethyl-3-(2-methyl-1-oxidoprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC(C)=C([O-])[C@@H]1[C@@H](C(=O)[O-])C1(C)C.[Na+].[Na+]
InChIInChI=1S/C10H16O3.2Na/c1-5(2)8(11)6-7(9(12)13)10(6,3)4;;/h6-7,11H,1-4H3,(H,12,13);;/q;2*+1/p-2/t6-,7-;;/m0../s1
InChIKeyFLRBYOPSIKTEEA-JFYKYWLVSA-L
MW228.20 g/mol
LogP-6.33
Rot. Bonds2

About disodium;trans-(1R,3R)-2,2-dimethyl-3-(2-methyl-1-oxidoprop-1-enyl)cyclopropane-1-carboxylate

disodium;trans-(1R,3R)-2,2-dimethyl-3-(2-methyl-1-oxidoprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 102246223) has the molecular formula C10H14Na2O3 and a molecular weight of 228.20 g/mol. Its IUPAC name is disodium;trans-(1R,3R)-2,2-dimethyl-3-(2-methyl-1-oxidoprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namedisodium;trans-(1R,3R)-2,2-dimethyl-3-(2-methyl-1-oxidoprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID102246223
Molecular FormulaC10H14Na2O3
Molecular Weight228.20 g/mol
Exact Mass228.07
IUPAC Namedisodium;trans-(1R,3R)-2,2-dimethyl-3-(2-methyl-1-oxidoprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC(C)=C([O-])[C@@H]1[C@@H](C(=O)[O-])C1(C)C.[Na+].[Na+]
InChIInChI=1S/C10H16O3.2Na/c1-5(2)8(11)6-7(9(12)13)10(6,3)4;;/h6-7,11H,1-4H3,(H,12,13);;/q;2*+1/p-2/t6-,7-;;/m0../s1
InChIKeyFLRBYOPSIKTEEA-JFYKYWLVSA-L
XLogP-6.33
TPSA63.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-6.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

diazanium;3,3-dimethylcyclopropane-1,2-dicarboxylate
CID 118988856
(3S)-3-carboxy-2,2-dimethylcyclopropane-1-carboxylate
CID 59116134
sodium 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 23686973
sodium 3-(carboxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 170695891
sodium cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 158637664
sodium;methanol;silicon(4+);pentaacetate
CID 160734608
cis-(1R,3S)-3-(1-hydroxy-2-methylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 102246219
nonasodium;nonaacetate
CID 173443222
cis-(1R,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 22827326
3-(methoxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 22564701
2,2-dimethyl-3-(2,2,2-tribromoethyl)cyclopropane-1-carboxylate
CID 22564703
sodium;hydron;triacetate
CID 173121634

Frequently Asked Questions

What is the IUPAC name of disodium;trans-(1R,3R)-2,2-dimethyl-3-(2-methyl-1-oxidoprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of disodium;trans-(1R,3R)-2,2-dimethyl-3-(2-methyl-1-oxidoprop-1-enyl)cyclopropane-1-carboxylate (CID 102246223) is disodium;trans-(1R,3R)-2,2-dimethyl-3-(2-methyl-1-oxidoprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for disodium;trans-(1R,3R)-2,2-dimethyl-3-(2-methyl-1-oxidoprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for disodium;trans-(1R,3R)-2,2-dimethyl-3-(2-methyl-1-oxidoprop-1-enyl)cyclopropane-1-carboxylate is CC(C)=C([O-])[C@@H]1[C@@H](C(=O)[O-])C1(C)C.[Na+].[Na+].
What is the InChIKey of disodium;trans-(1R,3R)-2,2-dimethyl-3-(2-methyl-1-oxidoprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is FLRBYOPSIKTEEA-JFYKYWLVSA-L. The full InChI is InChI=1S/C10H16O3.2Na/c1-5(2)8(11)6-7(9(12)13)10(6,3)4;;/h6-7,11H,1-4H3,(H,12,13);;/q;2*+1/p-2/t6-,7-;;/m0../s1.
What are the key properties of disodium;trans-(1R,3R)-2,2-dimethyl-3-(2-methyl-1-oxidoprop-1-enyl)cyclopropane-1-carboxylate?
disodium;trans-(1R,3R)-2,2-dimethyl-3-(2-methyl-1-oxidoprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 228.20 g/mol, XLogP of -6.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;trans-(1R,3R)-2,2-dimethyl-3-(2-methyl-1-oxidoprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 102246223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).