sodium 2-methoxycarbonyl-5-methylcyclopenten-1-olate

C8H11NaO3 — CID 101143632

IUPACsodium 2-methoxycarbonyl-5-methylcyclopenten-1-olate
SMILESCOC(=O)C1=C([O-])C(C)CC1.[Na+]
InChIInChI=1S/C8H12O3.Na/c1-5-3-4-6(7(5)9)8(10)11-2;/h5,9H,3-4H2,1-2H3;/q;+1/p-1
InChIKeyFEFFUUCCMZKNLA-UHFFFAOYSA-M
MW178.16 g/mol
LogP-2.79
Rot. Bonds1

About sodium 2-methoxycarbonyl-5-methylcyclopenten-1-olate

sodium 2-methoxycarbonyl-5-methylcyclopenten-1-olate (PubChem CID 101143632) has the molecular formula C8H11NaO3 and a molecular weight of 178.16 g/mol. Its IUPAC name is sodium 2-methoxycarbonyl-5-methylcyclopenten-1-olate.

Molecular Properties

Compound Namesodium 2-methoxycarbonyl-5-methylcyclopenten-1-olate
PubChem CID101143632
Molecular FormulaC8H11NaO3
Molecular Weight178.16 g/mol
Exact Mass178.06
IUPAC Namesodium 2-methoxycarbonyl-5-methylcyclopenten-1-olate
SMILESCOC(=O)C1=C([O-])C(C)CC1.[Na+]
InChIInChI=1S/C8H12O3.Na/c1-5-3-4-6(7(5)9)8(10)11-2;/h5,9H,3-4H2,1-2H3;/q;+1/p-1
InChIKeyFEFFUUCCMZKNLA-UHFFFAOYSA-M
XLogP-2.79
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 5-2.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2(3H)-Furanone, dihydro-5-(1-methylethyl)-3-(1-methylethylidene)-
CID 188459
2-Methoxycarbonylcyclopenten-1-olate
CID 134880782
2(5H)-Furanone, 4,5,5-trimethyl-3-(3-methyl-2-methylenebutyl)-
CID 536585
Methyl 2-acetyloxycyclopentene-1-carboxylate
CID 12450292
InChI=1/C9H14O3/c1-3-12-9(10)7-5-4-6-8(7)11-2/h3-6H2,1-2H
CID 13205386
Methyl 2-ethoxycyclopent-1-ene-1-carboxylate
CID 12586399
Sodium 2-ethoxycarbonylcyclopenten-1-olate
CID 23678022
ethyl (3R)-3-methylcyclopentene-1-carboxylate
CID 10773187
Methyl (3R,5S)-3,5-dimethylcyclopentene-1-carboxylate
CID 11019076
Methyl 3-methylcyclopentene-1-carboxylate
CID 14140757
Methyl 2,5-dimethylcyclopentene-1-carboxylate
CID 19823581
Ethyl 2-ethyl-5-(4-methylpentyl)-2,3-dihydrofuran-4-carboxylate
CID 20191545

Frequently Asked Questions

What is the IUPAC name of sodium 2-methoxycarbonyl-5-methylcyclopenten-1-olate?
The IUPAC name of sodium 2-methoxycarbonyl-5-methylcyclopenten-1-olate (CID 101143632) is sodium 2-methoxycarbonyl-5-methylcyclopenten-1-olate.
What is the SMILES notation for sodium 2-methoxycarbonyl-5-methylcyclopenten-1-olate?
The canonical SMILES for sodium 2-methoxycarbonyl-5-methylcyclopenten-1-olate is COC(=O)C1=C([O-])C(C)CC1.[Na+].
What is the InChIKey of sodium 2-methoxycarbonyl-5-methylcyclopenten-1-olate?
The InChIKey is FEFFUUCCMZKNLA-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12O3.Na/c1-5-3-4-6(7(5)9)8(10)11-2;/h5,9H,3-4H2,1-2H3;/q;+1/p-1.
What are the key properties of sodium 2-methoxycarbonyl-5-methylcyclopenten-1-olate?
sodium 2-methoxycarbonyl-5-methylcyclopenten-1-olate has a molecular weight of 178.16 g/mol, XLogP of -2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methoxycarbonyl-5-methylcyclopenten-1-olate is sourced from PubChem (CID 101143632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).