1-O-butyl 5-O-tert-butyl 2-ethyl-2,4,4-trimethylpentanedioate

C18H34O4 — CID 59079253

IUPAC1-O-butyl 5-O-tert-butyl 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCCCOC(=O)C(C)(CC)CC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H34O4/c1-9-11-12-21-15(20)18(8,10-2)13-17(6,7)14(19)22-16(3,4)5/h9-13H2,1-8H3
InChIKeyXEGCGGWONFNZOJ-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.50
Rot. Bonds8

About 1-O-butyl 5-O-tert-butyl 2-ethyl-2,4,4-trimethylpentanedioate

1-O-butyl 5-O-tert-butyl 2-ethyl-2,4,4-trimethylpentanedioate (PubChem CID 59079253) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is 1-O-butyl 5-O-tert-butyl 2-ethyl-2,4,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-butyl 5-O-tert-butyl 2-ethyl-2,4,4-trimethylpentanedioate
PubChem CID59079253
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name1-O-butyl 5-O-tert-butyl 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCCCOC(=O)C(C)(CC)CC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H34O4/c1-9-11-12-21-15(20)18(8,10-2)13-17(6,7)14(19)22-16(3,4)5/h9-13H2,1-8H3
InChIKeyXEGCGGWONFNZOJ-UHFFFAOYSA-N
XLogP4.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.50
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

Bis(2-ethylhexyl) glutarate
CID 89482
Diethyl 3,3-dipropylpentanedioate
CID 118366787
Glutaric acid, butyl 2-ethylhexyl ester
CID 20535568
Glutaric acid, di(3,3-dimethylbut-2-yl) ester
CID 87993219
Diethyl-3,3-diisobutyl glutarate
CID 18618080
Diethyl-3-npropyl glutarate
CID 18618095
Bis(3,5,5-trimethylhexyl) glutarate
CID 88507817
1,3-Di(isobutoxycarbonyl)-2,4,4-trimethylpentane
CID 118496143
5-O-(2,2-difluoropropyl) 1-O-(1-ethylcyclopentyl) 4-ethyl-2,2-dimethylpentanedioate
CID 58472062
5-O-tert-butyl 1-O-(2-fluoroethyl) 2-ethyl-4-methylpentanedioate
CID 58898430
1-O-(1-ethylcyclopentyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59002516
5-O-tert-butyl 1-O-methyl 4-ethyl-2,2-dimethyl-4-(trifluoromethyl)pentanedioate
CID 59440670

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 5-O-tert-butyl 2-ethyl-2,4,4-trimethylpentanedioate?
The IUPAC name of 1-O-butyl 5-O-tert-butyl 2-ethyl-2,4,4-trimethylpentanedioate (CID 59079253) is 1-O-butyl 5-O-tert-butyl 2-ethyl-2,4,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-butyl 5-O-tert-butyl 2-ethyl-2,4,4-trimethylpentanedioate?
The canonical SMILES for 1-O-butyl 5-O-tert-butyl 2-ethyl-2,4,4-trimethylpentanedioate is CCCCOC(=O)C(C)(CC)CC(C)(C)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-butyl 5-O-tert-butyl 2-ethyl-2,4,4-trimethylpentanedioate?
The InChIKey is XEGCGGWONFNZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-9-11-12-21-15(20)18(8,10-2)13-17(6,7)14(19)22-16(3,4)5/h9-13H2,1-8H3.
What are the key properties of 1-O-butyl 5-O-tert-butyl 2-ethyl-2,4,4-trimethylpentanedioate?
1-O-butyl 5-O-tert-butyl 2-ethyl-2,4,4-trimethylpentanedioate has a molecular weight of 314.47 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 5-O-tert-butyl 2-ethyl-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 59079253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).