diethyl hexanedioate

C50H90O20 — CID 160747628

IUPACdiethyl hexanedioate
SMILESCCOC(=O)CCCCC(=O)OCC.CCOC(=O)CCCCC(=O)OCC.CCOC(=O)CCCCC(=O)OCC.CCOC(=O)CCCCC(=O)OCC.CCOC(=O)CCCCC(=O)OCC
InChIInChI=1S/5C10H18O4/c5*1-3-13-9(11)7-5-6-8-10(12)14-4-2/h5*3-8H2,1-2H3
InChIKeyRWJWHTPPOJZHIN-UHFFFAOYSA-N
MW1011.25 g/mol
LogP8.36
Rot. Bonds35

About diethyl hexanedioate

diethyl hexanedioate (PubChem CID 160747628) has the molecular formula C50H90O20 and a molecular weight of 1011.25 g/mol. Its IUPAC name is diethyl hexanedioate.

Molecular Properties

Compound Namediethyl hexanedioate
PubChem CID160747628
Molecular FormulaC50H90O20
Molecular Weight1011.25 g/mol
Exact Mass1010.60
IUPAC Namediethyl hexanedioate
SMILESCCOC(=O)CCCCC(=O)OCC.CCOC(=O)CCCCC(=O)OCC.CCOC(=O)CCCCC(=O)OCC.CCOC(=O)CCCCC(=O)OCC.CCOC(=O)CCCCC(=O)OCC
InChIInChI=1S/5C10H18O4/c5*1-3-13-9(11)7-5-6-8-10(12)14-4-2/h5*3-8H2,1-2H3
InChIKeyRWJWHTPPOJZHIN-UHFFFAOYSA-N
XLogP8.36
TPSA263.00 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds35
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.25
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

diethyl icosanedioate
CID 5058538
sodium;diethyl decanedioate;hydride
CID 173076435
ethyl hexanoate;zirconium(2+)
CID 161370000
ethyl hexanoate;mercury
CID 174624991
ethyl hexanoate;tungsten
CID 175314088
ethyl tetradecanoate
CID 89052756
ethyl hexanoate;titanium
CID 87406037
6-O-(2-ethoxy-2-oxoethyl) 1-O-ethyl hexanedioate
CID 155066194
CID 87572227
CID 87572227
ethyl hexanoate;rhodium
CID 87383837
ethyl hexanoate;gadolinium
CID 174444534
ethyl hexanoate;gallane
CID 174708288

Frequently Asked Questions

What is the IUPAC name of diethyl hexanedioate?
The IUPAC name of diethyl hexanedioate (CID 160747628) is diethyl hexanedioate.
What is the SMILES notation for diethyl hexanedioate?
The canonical SMILES for diethyl hexanedioate is CCOC(=O)CCCCC(=O)OCC.CCOC(=O)CCCCC(=O)OCC.CCOC(=O)CCCCC(=O)OCC.CCOC(=O)CCCCC(=O)OCC.CCOC(=O)CCCCC(=O)OCC.
What is the InChIKey of diethyl hexanedioate?
The InChIKey is RWJWHTPPOJZHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/5C10H18O4/c5*1-3-13-9(11)7-5-6-8-10(12)14-4-2/h5*3-8H2,1-2H3.
What are the key properties of diethyl hexanedioate?
diethyl hexanedioate has a molecular weight of 1011.25 g/mol, XLogP of 8.36, 35 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl hexanedioate is sourced from PubChem (CID 160747628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).