sodium 3-methylidenepentanoate

C6H9NaO2 — CID 175560303

IUPACsodium 3-methylidenepentanoate
SMILESC=C(CC)CC(=O)[O-].[Na+]
InChIInChI=1S/C6H10O2.Na/c1-3-5(2)4-6(7)8;/h2-4H2,1H3,(H,7,8);/q;+1/p-1
InChIKeyIGOPTLSNMZKHBA-UHFFFAOYSA-M
MW136.13 g/mol
LogP-2.90
Rot. Bonds3

About sodium 3-methylidenepentanoate

sodium 3-methylidenepentanoate (PubChem CID 175560303) has the molecular formula C6H9NaO2 and a molecular weight of 136.13 g/mol. Its IUPAC name is sodium 3-methylidenepentanoate.

Molecular Properties

Compound Namesodium 3-methylidenepentanoate
PubChem CID175560303
Molecular FormulaC6H9NaO2
Molecular Weight136.13 g/mol
Exact Mass136.05
IUPAC Namesodium 3-methylidenepentanoate
SMILESC=C(CC)CC(=O)[O-].[Na+]
InChIInChI=1S/C6H10O2.Na/c1-3-5(2)4-6(7)8;/h2-4H2,1H3,(H,7,8);/q;+1/p-1
InChIKeyIGOPTLSNMZKHBA-UHFFFAOYSA-M
XLogP-2.90
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.13
LogP ≤ 5-2.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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propanoate;uranium(4+)
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propanoate;rubidium(1+)
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CID 57352970
CID 57352970
europium(2+);propanoate
CID 88778777
copper(1+);propanoate
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sodium;propanoate;propanoic acid
CID 173429425
antimony(3+);propanoate;diacetate
CID 23464193

Frequently Asked Questions

What is the IUPAC name of sodium 3-methylidenepentanoate?
The IUPAC name of sodium 3-methylidenepentanoate (CID 175560303) is sodium 3-methylidenepentanoate.
What is the SMILES notation for sodium 3-methylidenepentanoate?
The canonical SMILES for sodium 3-methylidenepentanoate is C=C(CC)CC(=O)[O-].[Na+].
What is the InChIKey of sodium 3-methylidenepentanoate?
The InChIKey is IGOPTLSNMZKHBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O2.Na/c1-3-5(2)4-6(7)8;/h2-4H2,1H3,(H,7,8);/q;+1/p-1.
What are the key properties of sodium 3-methylidenepentanoate?
sodium 3-methylidenepentanoate has a molecular weight of 136.13 g/mol, XLogP of -2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-methylidenepentanoate is sourced from PubChem (CID 175560303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).