dipotassium;2-(6,6-dimethylheptyl)propanedioate

C12H20K2O4 — CID 140613543

IUPACdipotassium;2-(6,6-dimethylheptyl)propanedioate
SMILESCC(C)(C)CCCCCC(C(=O)[O-])C(=O)[O-].[K+].[K+]
InChIInChI=1S/C12H22O4.2K/c1-12(2,3)8-6-4-5-7-9(10(13)14)11(15)16;;/h9H,4-8H2,1-3H3,(H,13,14)(H,15,16);;/q;2*+1/p-2
InChIKeyADIBIJQVEMOHOR-UHFFFAOYSA-L
MW306.48 g/mol
LogP-5.89
Rot. Bonds7

About dipotassium;2-(6,6-dimethylheptyl)propanedioate

dipotassium;2-(6,6-dimethylheptyl)propanedioate (PubChem CID 140613543) has the molecular formula C12H20K2O4 and a molecular weight of 306.48 g/mol. Its IUPAC name is dipotassium;2-(6,6-dimethylheptyl)propanedioate.

Molecular Properties

Compound Namedipotassium;2-(6,6-dimethylheptyl)propanedioate
PubChem CID140613543
Molecular FormulaC12H20K2O4
Molecular Weight306.48 g/mol
Exact Mass306.06
IUPAC Namedipotassium;2-(6,6-dimethylheptyl)propanedioate
SMILESCC(C)(C)CCCCCC(C(=O)[O-])C(=O)[O-].[K+].[K+]
InChIInChI=1S/C12H22O4.2K/c1-12(2,3)8-6-4-5-7-9(10(13)14)11(15)16;;/h9H,4-8H2,1-3H3,(H,13,14)(H,15,16);;/q;2*+1/p-2
InChIKeyADIBIJQVEMOHOR-UHFFFAOYSA-L
XLogP-5.89
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 5-5.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

azanium 2-(2-hydroxyethyl)-10,10-dimethylundecanoate
CID 155776897
lithium;potassium;2-decylpropanedioate
CID 139411999
lithium;potassium;2-octylpropanedioate
CID 139411809
potassium;sodium;2-octylpropanedioate
CID 139411906
disodium;2-undecylpropanedioate
CID 139411931
dilithium;2-decylpropanedioate
CID 139411609
disilver;2-nonylpropanedioate
CID 22008246
diazanium;2-hexadecylpropanedioate
CID 156776490
2-(7-methoxy-5,5-dimethyl-7-oxoheptyl)propanedioate
CID 21401700
calcium;7,7-dimethyloctanoate;7-methyloctanoate
CID 56843801
calcium;6,6-dimethylheptanoate;8,8-dimethylnonanoate
CID 56844065
7,7-dimethyloctanoate
CID 21225528

Frequently Asked Questions

What is the IUPAC name of dipotassium;2-(6,6-dimethylheptyl)propanedioate?
The IUPAC name of dipotassium;2-(6,6-dimethylheptyl)propanedioate (CID 140613543) is dipotassium;2-(6,6-dimethylheptyl)propanedioate.
What is the SMILES notation for dipotassium;2-(6,6-dimethylheptyl)propanedioate?
The canonical SMILES for dipotassium;2-(6,6-dimethylheptyl)propanedioate is CC(C)(C)CCCCCC(C(=O)[O-])C(=O)[O-].[K+].[K+].
What is the InChIKey of dipotassium;2-(6,6-dimethylheptyl)propanedioate?
The InChIKey is ADIBIJQVEMOHOR-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H22O4.2K/c1-12(2,3)8-6-4-5-7-9(10(13)14)11(15)16;;/h9H,4-8H2,1-3H3,(H,13,14)(H,15,16);;/q;2*+1/p-2.
What are the key properties of dipotassium;2-(6,6-dimethylheptyl)propanedioate?
dipotassium;2-(6,6-dimethylheptyl)propanedioate has a molecular weight of 306.48 g/mol, XLogP of -5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-(6,6-dimethylheptyl)propanedioate is sourced from PubChem (CID 140613543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).