diethyl 4,4-dimethylnonanedioate

C15H28O4 — CID 71397840

IUPACdiethyl 4,4-dimethylnonanedioate
SMILESCCOC(=O)CCCCC(C)(C)CCC(=O)OCC
InChIInChI=1S/C15H28O4/c1-5-18-13(16)9-7-8-11-15(3,4)12-10-14(17)19-6-2/h5-12H2,1-4H3
InChIKeyRDHLEBYMCJSTJQ-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.48
Rot. Bonds10

About diethyl 4,4-dimethylnonanedioate

diethyl 4,4-dimethylnonanedioate (PubChem CID 71397840) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is diethyl 4,4-dimethylnonanedioate.

Molecular Properties

Compound Namediethyl 4,4-dimethylnonanedioate
PubChem CID71397840
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Namediethyl 4,4-dimethylnonanedioate
SMILESCCOC(=O)CCCCC(C)(C)CCC(=O)OCC
InChIInChI=1S/C15H28O4/c1-5-18-13(16)9-7-8-11-15(3,4)12-10-14(17)19-6-2/h5-12H2,1-4H3
InChIKeyRDHLEBYMCJSTJQ-UHFFFAOYSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl hexanedioate
CID 160747628
diethyl icosanedioate
CID 5058538
ethyl 8,8,8-trichlorooctanoate
CID 141267999
ethyl 5,5-dimethyl-6-oxooctanoate
CID 101191402
ethyl 4,4-dihydroxypentanoate
CID 123268886
sodium;diethyl decanedioate;hydride
CID 173076435
ethyl 7-(4-methoxyphenyl)-6,6-dimethylheptanoate
CID 23072391
ethyl 5-methyl-5-propyloctanoate
CID 134441351
ethyl 4-(ethylamino)-4-methylpentanoate
CID 89155983
1-O-ethyl 6-O-(3-methoxy-3-methylbutyl) hexanedioate
CID 71397391
triethyl nonane-1,5,5-tricarboxylate
CID 15567677
ethyl hexanoate;zirconium(2+)
CID 161370000

Frequently Asked Questions

What is the IUPAC name of diethyl 4,4-dimethylnonanedioate?
The IUPAC name of diethyl 4,4-dimethylnonanedioate (CID 71397840) is diethyl 4,4-dimethylnonanedioate.
What is the SMILES notation for diethyl 4,4-dimethylnonanedioate?
The canonical SMILES for diethyl 4,4-dimethylnonanedioate is CCOC(=O)CCCCC(C)(C)CCC(=O)OCC.
What is the InChIKey of diethyl 4,4-dimethylnonanedioate?
The InChIKey is RDHLEBYMCJSTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-5-18-13(16)9-7-8-11-15(3,4)12-10-14(17)19-6-2/h5-12H2,1-4H3.
What are the key properties of diethyl 4,4-dimethylnonanedioate?
diethyl 4,4-dimethylnonanedioate has a molecular weight of 272.38 g/mol, XLogP of 3.48, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4,4-dimethylnonanedioate is sourced from PubChem (CID 71397840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).