disodium;4-butylcyclohexane-1,2-dicarboxylic acid;hydride

C12H22Na2O4 — CID 175118438

IUPACdisodium;4-butylcyclohexane-1,2-dicarboxylic acid;hydride
SMILESCCCCC1CCC(C(=O)O)C(C(=O)O)C1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C12H20O4.2Na.2H/c1-2-3-4-8-5-6-9(11(13)14)10(7-8)12(15)16;;;;/h8-10H,2-7H2,1H3,(H,13,14)(H,15,16);;;;/q;2*+1;2*-1
InChIKeyDGLCDHHEMUAHRE-UHFFFAOYSA-N
MW276.28 g/mol
LogP-3.39
Rot. Bonds5

About disodium;4-butylcyclohexane-1,2-dicarboxylic acid;hydride

disodium;4-butylcyclohexane-1,2-dicarboxylic acid;hydride (PubChem CID 175118438) has the molecular formula C12H22Na2O4 and a molecular weight of 276.28 g/mol. Its IUPAC name is disodium;4-butylcyclohexane-1,2-dicarboxylic acid;hydride.

Molecular Properties

Compound Namedisodium;4-butylcyclohexane-1,2-dicarboxylic acid;hydride
PubChem CID175118438
Molecular FormulaC12H22Na2O4
Molecular Weight276.28 g/mol
Exact Mass276.13
IUPAC Namedisodium;4-butylcyclohexane-1,2-dicarboxylic acid;hydride
SMILESCCCCC1CCC(C(=O)O)C(C(=O)O)C1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C12H20O4.2Na.2H/c1-2-3-4-8-5-6-9(11(13)14)10(7-8)12(15)16;;;;/h8-10H,2-7H2,1H3,(H,13,14)(H,15,16);;;;/q;2*+1;2*-1
InChIKeyDGLCDHHEMUAHRE-UHFFFAOYSA-N
XLogP-3.39
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 5-3.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-butylcyclohexane-1,2-dicarboxylic acid
CID 23284163
6-butyl-3-methylcycloheptane-1,2-diol
CID 123314380
3-hexylcyclohexane-1-carboxylic acid
CID 66817282
bis(1-butyl-3-methylcyclopentane);carbanide;zirconium(4+)
CID 23232814
[(1R,3S)-3-butylcyclopentyl]methanamine
CID 70345503
2-(3-cyclopropylpropylcarbamoyl)-4-ethylcyclopentane-1-carboxylic acid
CID 114512158
2-[(4-propylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 54962940
(1R,2S,4R)-4-methylcyclohexane-1,2-dicarboxylic acid
CID 92643804
2-(9-chloro-9-oxononyl)-5-pentylcyclohexane-1-carbonyl chloride
CID 88787340
4,5-dipropylcyclohexane-1,2-dicarboxylic acid
CID 58183345
2-(2-ethylcyclohexyl)-4-propylcyclohexane-1-carboxylic acid
CID 81020736
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426

Frequently Asked Questions

What is the IUPAC name of disodium;4-butylcyclohexane-1,2-dicarboxylic acid;hydride?
The IUPAC name of disodium;4-butylcyclohexane-1,2-dicarboxylic acid;hydride (CID 175118438) is disodium;4-butylcyclohexane-1,2-dicarboxylic acid;hydride.
What is the SMILES notation for disodium;4-butylcyclohexane-1,2-dicarboxylic acid;hydride?
The canonical SMILES for disodium;4-butylcyclohexane-1,2-dicarboxylic acid;hydride is CCCCC1CCC(C(=O)O)C(C(=O)O)C1.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;4-butylcyclohexane-1,2-dicarboxylic acid;hydride?
The InChIKey is DGLCDHHEMUAHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4.2Na.2H/c1-2-3-4-8-5-6-9(11(13)14)10(7-8)12(15)16;;;;/h8-10H,2-7H2,1H3,(H,13,14)(H,15,16);;;;/q;2*+1;2*-1.
What are the key properties of disodium;4-butylcyclohexane-1,2-dicarboxylic acid;hydride?
disodium;4-butylcyclohexane-1,2-dicarboxylic acid;hydride has a molecular weight of 276.28 g/mol, XLogP of -3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-butylcyclohexane-1,2-dicarboxylic acid;hydride is sourced from PubChem (CID 175118438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).