bis(2-methylpropoxycarbonyl) hexanedioate

C16H26O8 — CID 87754292

IUPACbis(2-methylpropoxycarbonyl) hexanedioate
SMILESCC(C)COC(=O)OC(=O)CCCCC(=O)OC(=O)OCC(C)C
InChIInChI=1S/C16H26O8/c1-11(2)9-21-15(19)23-13(17)7-5-6-8-14(18)24-16(20)22-10-12(3)4/h11-12H,5-10H2,1-4H3
InChIKeyNTQGIOYSSLJSBI-UHFFFAOYSA-N
MW346.38 g/mol
LogP3.22
Rot. Bonds9

About bis(2-methylpropoxycarbonyl) hexanedioate

bis(2-methylpropoxycarbonyl) hexanedioate (PubChem CID 87754292) has the molecular formula C16H26O8 and a molecular weight of 346.38 g/mol. Its IUPAC name is bis(2-methylpropoxycarbonyl) hexanedioate.

Molecular Properties

Compound Namebis(2-methylpropoxycarbonyl) hexanedioate
PubChem CID87754292
Molecular FormulaC16H26O8
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Namebis(2-methylpropoxycarbonyl) hexanedioate
SMILESCC(C)COC(=O)OC(=O)CCCCC(=O)OC(=O)OCC(C)C
InChIInChI=1S/C16H26O8/c1-11(2)9-21-15(19)23-13(17)7-5-6-8-14(18)24-16(20)22-10-12(3)4/h11-12H,5-10H2,1-4H3
InChIKeyNTQGIOYSSLJSBI-UHFFFAOYSA-N
XLogP3.22
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.22
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

4-O-(2-methylpropoxycarbonyl) 1-O-[3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] butanedioate
CID 89033789
bis(ethoxycarbonyl) octanedioate
CID 175404466
2-methylpropyl 5-methoxypentanoate
CID 134561762
10-O-(2-chloropropyl) 1-O-(2-methylpropyl) decanedioate
CID 91739454
2-methylpropoxycarbonyl 2,2-dimethylpropanoate
CID 131856806
6-O-(2,4-dimethylpentan-3-yl) 1-O-(2-methylpropyl) hexanedioate
CID 91713820
3-methylbutoxycarbonyl octadec-9-enoate
CID 173337852
[1-(2-methylpropoxycarbonyloxy)-2-propanoyloxyethyl] docosanoate
CID 58052121
hydroxy 2-methylpropyl carbonate
CID 140981524
7-methyloctanoyl 16-methylheptadecanoate
CID 140995309
2-methylpropyl 6-(methylamino)hexanoate
CID 135294168
2-methylpropyl 5-ethoxypentanoate
CID 134561758

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropoxycarbonyl) hexanedioate?
The IUPAC name of bis(2-methylpropoxycarbonyl) hexanedioate (CID 87754292) is bis(2-methylpropoxycarbonyl) hexanedioate.
What is the SMILES notation for bis(2-methylpropoxycarbonyl) hexanedioate?
The canonical SMILES for bis(2-methylpropoxycarbonyl) hexanedioate is CC(C)COC(=O)OC(=O)CCCCC(=O)OC(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropoxycarbonyl) hexanedioate?
The InChIKey is NTQGIOYSSLJSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O8/c1-11(2)9-21-15(19)23-13(17)7-5-6-8-14(18)24-16(20)22-10-12(3)4/h11-12H,5-10H2,1-4H3.
What are the key properties of bis(2-methylpropoxycarbonyl) hexanedioate?
bis(2-methylpropoxycarbonyl) hexanedioate has a molecular weight of 346.38 g/mol, XLogP of 3.22, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropoxycarbonyl) hexanedioate is sourced from PubChem (CID 87754292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).