butane;2-butyl-2-propylpropanedioate;2-ethyl-2-hexylpropanedioate

C29H54O8-4 — CID 18694759

IUPACbutane;2-butyl-2-propylpropanedioate;2-ethyl-2-hexylpropanedioate
SMILESCCCC.CCCC.CCCCC(CCC)(C(=O)[O-])C(=O)[O-].CCCCCCC(CC)(C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C11H20O4.C10H18O4.2C4H10/c1-3-5-6-7-8-11(4-2,9(12)13)10(14)15;1-3-5-7-10(6-4-2,8(11)12)9(13)14;2*1-3-4-2/h3-8H2,1-2H3,(H,12,13)(H,14,15);3-7H2,1-2H3,(H,11,12)(H,13,14);2*3-4H2,1-2H3/p-4
InChIKeyHEMIYPCIZNDKQG-UHFFFAOYSA-J
MW530.74 g/mol
LogP2.93
Rot. Bonds17

About butane;2-butyl-2-propylpropanedioate;2-ethyl-2-hexylpropanedioate

butane;2-butyl-2-propylpropanedioate;2-ethyl-2-hexylpropanedioate (PubChem CID 18694759) has the molecular formula C29H54O8-4 and a molecular weight of 530.74 g/mol. Its IUPAC name is butane;2-butyl-2-propylpropanedioate;2-ethyl-2-hexylpropanedioate.

Molecular Properties

Compound Namebutane;2-butyl-2-propylpropanedioate;2-ethyl-2-hexylpropanedioate
PubChem CID18694759
Molecular FormulaC29H54O8-4
Molecular Weight530.74 g/mol
Exact Mass530.38
IUPAC Namebutane;2-butyl-2-propylpropanedioate;2-ethyl-2-hexylpropanedioate
SMILESCCCC.CCCC.CCCCC(CCC)(C(=O)[O-])C(=O)[O-].CCCCCCC(CC)(C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C11H20O4.C10H18O4.2C4H10/c1-3-5-6-7-8-11(4-2,9(12)13)10(14)15;1-3-5-7-10(6-4-2,8(11)12)9(13)14;2*1-3-4-2/h3-8H2,1-2H3,(H,12,13)(H,14,15);3-7H2,1-2H3,(H,11,12)(H,13,14);2*3-4H2,1-2H3/p-4
InChIKeyHEMIYPCIZNDKQG-UHFFFAOYSA-J
XLogP2.93
TPSA160.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.74
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

magnesium 2-dodecyl-2-propylpropanedioate
CID 153423975
lithium;potassium;2-dodecyl-2-propylpropanedioate
CID 139412090
calcium 2,2-didodecylpropanedioate
CID 153423845
dipotassium;2-dodecyl-2-hexylpropanedioate
CID 139411593
potassium;sodium;2,2-di(undecyl)propanedioate
CID 139411364
potassium;sodium;2-dodecyl-2-pentylpropanedioate
CID 139412069
lithium;sodium;2-dodecyl-2-nonylpropanedioate
CID 139411097
dipotassium;2,2-dipentylpropanedioate
CID 139411547
lithium;sodium;2,2-dipropylpropanedioate
CID 139411996
azanium 3-decyl-3-ethyl-2,2-dimethyltridecanoate
CID 164852725
(2S)-2-azaniumyl-2-methyloctanoate
CID 36689547
tris(2,2-dihexyloctanoate);neodymium(3+)
CID 159599311

Frequently Asked Questions

What is the IUPAC name of butane;2-butyl-2-propylpropanedioate;2-ethyl-2-hexylpropanedioate?
The IUPAC name of butane;2-butyl-2-propylpropanedioate;2-ethyl-2-hexylpropanedioate (CID 18694759) is butane;2-butyl-2-propylpropanedioate;2-ethyl-2-hexylpropanedioate.
What is the SMILES notation for butane;2-butyl-2-propylpropanedioate;2-ethyl-2-hexylpropanedioate?
The canonical SMILES for butane;2-butyl-2-propylpropanedioate;2-ethyl-2-hexylpropanedioate is CCCC.CCCC.CCCCC(CCC)(C(=O)[O-])C(=O)[O-].CCCCCCC(CC)(C(=O)[O-])C(=O)[O-].
What is the InChIKey of butane;2-butyl-2-propylpropanedioate;2-ethyl-2-hexylpropanedioate?
The InChIKey is HEMIYPCIZNDKQG-UHFFFAOYSA-J. The full InChI is InChI=1S/C11H20O4.C10H18O4.2C4H10/c1-3-5-6-7-8-11(4-2,9(12)13)10(14)15;1-3-5-7-10(6-4-2,8(11)12)9(13)14;2*1-3-4-2/h3-8H2,1-2H3,(H,12,13)(H,14,15);3-7H2,1-2H3,(H,11,12)(H,13,14);2*3-4H2,1-2H3/p-4.
What are the key properties of butane;2-butyl-2-propylpropanedioate;2-ethyl-2-hexylpropanedioate?
butane;2-butyl-2-propylpropanedioate;2-ethyl-2-hexylpropanedioate has a molecular weight of 530.74 g/mol, XLogP of 2.93, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2-butyl-2-propylpropanedioate;2-ethyl-2-hexylpropanedioate is sourced from PubChem (CID 18694759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).