1-O-ethyl 6-O-(3-methoxy-3-methylbutyl) hexanedioate

C14H26O5 — CID 71397391

IUPAC1-O-ethyl 6-O-(3-methoxy-3-methylbutyl) hexanedioate
SMILESCCOC(=O)CCCCC(=O)OCCC(C)(C)OC
InChIInChI=1S/C14H26O5/c1-5-18-12(15)8-6-7-9-13(16)19-11-10-14(2,3)17-4/h5-11H2,1-4H3
InChIKeyLUCXMKYPBKGVRJ-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.47
Rot. Bonds10

About 1-O-ethyl 6-O-(3-methoxy-3-methylbutyl) hexanedioate

1-O-ethyl 6-O-(3-methoxy-3-methylbutyl) hexanedioate (PubChem CID 71397391) has the molecular formula C14H26O5 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-O-ethyl 6-O-(3-methoxy-3-methylbutyl) hexanedioate.

Molecular Properties

Compound Name1-O-ethyl 6-O-(3-methoxy-3-methylbutyl) hexanedioate
PubChem CID71397391
Molecular FormulaC14H26O5
Molecular Weight274.36 g/mol
Exact Mass274.18
IUPAC Name1-O-ethyl 6-O-(3-methoxy-3-methylbutyl) hexanedioate
SMILESCCOC(=O)CCCCC(=O)OCCC(C)(C)OC
InChIInChI=1S/C14H26O5/c1-5-18-12(15)8-6-7-9-13(16)19-11-10-14(2,3)17-4/h5-11H2,1-4H3
InChIKeyLUCXMKYPBKGVRJ-UHFFFAOYSA-N
XLogP2.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl hexanedioate
CID 160747628
sodium;diethyl decanedioate;hydride
CID 173076435
diethyl icosanedioate
CID 5058538
(3-methoxy-3-methylbutyl) 2-methoxyacetate
CID 44602909
ethyl 4-hydroxy-6-methoxy-4,6-dimethylheptanoate
CID 66324247
ethyl 5-methoxypentanoate
CID 21476247
6-O-butyl 1-O-ethyl hexanedioate
CID 22057026
(3-methyl-3-propanoyloxybutyl) hexanoate
CID 90907036
diethyl 4,4-dimethylnonanedioate
CID 71397840
ethyl 5,5-dimethyl-6-oxooctanoate
CID 101191402
(3-methoxy-3-methylbutyl) 3-(4-methylanilino)propanoate
CID 106666213
(3-methoxy-3-methylbutyl) 4-(2-aminoethyl)-5,5-dimethylhexanoate
CID 106666154

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 6-O-(3-methoxy-3-methylbutyl) hexanedioate?
The IUPAC name of 1-O-ethyl 6-O-(3-methoxy-3-methylbutyl) hexanedioate (CID 71397391) is 1-O-ethyl 6-O-(3-methoxy-3-methylbutyl) hexanedioate.
What is the SMILES notation for 1-O-ethyl 6-O-(3-methoxy-3-methylbutyl) hexanedioate?
The canonical SMILES for 1-O-ethyl 6-O-(3-methoxy-3-methylbutyl) hexanedioate is CCOC(=O)CCCCC(=O)OCCC(C)(C)OC.
What is the InChIKey of 1-O-ethyl 6-O-(3-methoxy-3-methylbutyl) hexanedioate?
The InChIKey is LUCXMKYPBKGVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O5/c1-5-18-12(15)8-6-7-9-13(16)19-11-10-14(2,3)17-4/h5-11H2,1-4H3.
What are the key properties of 1-O-ethyl 6-O-(3-methoxy-3-methylbutyl) hexanedioate?
1-O-ethyl 6-O-(3-methoxy-3-methylbutyl) hexanedioate has a molecular weight of 274.36 g/mol, XLogP of 2.47, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 6-O-(3-methoxy-3-methylbutyl) hexanedioate is sourced from PubChem (CID 71397391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).