disodium;butanedioate;dihexyl butanedioate

C20H34Na2O8 — CID 175362616

IUPACdisodium;butanedioate;dihexyl butanedioate
SMILESCCCCCCOC(=O)CCC(=O)OCCCCCC.O=C([O-])CCC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C16H30O4.C4H6O4.2Na/c1-3-5-7-9-13-19-15(17)11-12-16(18)20-14-10-8-6-4-2;5-3(6)1-2-4(7)8;;/h3-14H2,1-2H3;1-2H2,(H,5,6)(H,7,8);;/q;;2*+1/p-2
InChIKeyBKZKAMVJZXBCMR-UHFFFAOYSA-L
MW448.46 g/mol
LogP-4.71
Rot. Bonds16

About disodium;butanedioate;dihexyl butanedioate

disodium;butanedioate;dihexyl butanedioate (PubChem CID 175362616) has the molecular formula C20H34Na2O8 and a molecular weight of 448.46 g/mol. Its IUPAC name is disodium;butanedioate;dihexyl butanedioate.

Molecular Properties

Compound Namedisodium;butanedioate;dihexyl butanedioate
PubChem CID175362616
Molecular FormulaC20H34Na2O8
Molecular Weight448.46 g/mol
Exact Mass448.20
IUPAC Namedisodium;butanedioate;dihexyl butanedioate
SMILESCCCCCCOC(=O)CCC(=O)OCCCCCC.O=C([O-])CCC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C16H30O4.C4H6O4.2Na/c1-3-5-7-9-13-19-15(17)11-12-16(18)20-14-10-8-6-4-2;5-3(6)1-2-4(7)8;;/h3-14H2,1-2H3;1-2H2,(H,5,6)(H,7,8);;/q;;2*+1/p-2
InChIKeyBKZKAMVJZXBCMR-UHFFFAOYSA-L
XLogP-4.71
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 5-4.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

disodium bis(4-octadecoxy-4-oxobutanoate)
CID 141428433
potassium 4-oxo-4-undecoxybutanoate
CID 102118495
zinc bis(4-octadecoxy-4-oxobutanoate)
CID 86733580
9-octoxy-9-oxononanoate
CID 57352685
6-octoxy-6-oxohexanoate
CID 22672253
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
dihexadecyl butanedioate
CID 3572854
potassium 6-dodecoxy-6-oxohexanoate
CID 102118511
tetrasodium;4-[2-[4-[3-[4-[1,3-bis(3-carboxylatopropanoyloxy)propan-2-yloxy]-4-oxobutanoyl]oxy-2-(4-oxo-4-tetradecoxybutanoyl)oxypropoxy]-4-oxobutanoyl]oxy-3-(3-carboxylatopropanoyloxy)propoxy]-4-oxobutanoate
CID 25139860
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
bis(4-dodecoxy-4-oxobutanoate);bis(phenylmercury(1+))
CID 22413099

Frequently Asked Questions

What is the IUPAC name of disodium;butanedioate;dihexyl butanedioate?
The IUPAC name of disodium;butanedioate;dihexyl butanedioate (CID 175362616) is disodium;butanedioate;dihexyl butanedioate.
What is the SMILES notation for disodium;butanedioate;dihexyl butanedioate?
The canonical SMILES for disodium;butanedioate;dihexyl butanedioate is CCCCCCOC(=O)CCC(=O)OCCCCCC.O=C([O-])CCC(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;butanedioate;dihexyl butanedioate?
The InChIKey is BKZKAMVJZXBCMR-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H30O4.C4H6O4.2Na/c1-3-5-7-9-13-19-15(17)11-12-16(18)20-14-10-8-6-4-2;5-3(6)1-2-4(7)8;;/h3-14H2,1-2H3;1-2H2,(H,5,6)(H,7,8);;/q;;2*+1/p-2.
What are the key properties of disodium;butanedioate;dihexyl butanedioate?
disodium;butanedioate;dihexyl butanedioate has a molecular weight of 448.46 g/mol, XLogP of -4.71, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;butanedioate;dihexyl butanedioate is sourced from PubChem (CID 175362616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).