1-O-methyl 5-O-(8,8,8-trifluorooctyl) 2-ethyl-4-methylpentanedioate

C17H29F3O4 — CID 58426029

IUPAC1-O-methyl 5-O-(8,8,8-trifluorooctyl) 2-ethyl-4-methylpentanedioate
SMILESCCC(CC(C)C(=O)OCCCCCCCC(F)(F)F)C(=O)OC
InChIInChI=1S/C17H29F3O4/c1-4-14(16(22)23-3)12-13(2)15(21)24-11-9-7-5-6-8-10-17(18,19)20/h13-14H,4-12H2,1-3H3
InChIKeyQUGQVGHHKYINGD-UHFFFAOYSA-N
MW354.41 g/mol
LogP4.66
Rot. Bonds12

About 1-O-methyl 5-O-(8,8,8-trifluorooctyl) 2-ethyl-4-methylpentanedioate

1-O-methyl 5-O-(8,8,8-trifluorooctyl) 2-ethyl-4-methylpentanedioate (PubChem CID 58426029) has the molecular formula C17H29F3O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-O-methyl 5-O-(8,8,8-trifluorooctyl) 2-ethyl-4-methylpentanedioate.

Molecular Properties

Compound Name1-O-methyl 5-O-(8,8,8-trifluorooctyl) 2-ethyl-4-methylpentanedioate
PubChem CID58426029
Molecular FormulaC17H29F3O4
Molecular Weight354.41 g/mol
Exact Mass354.20
IUPAC Name1-O-methyl 5-O-(8,8,8-trifluorooctyl) 2-ethyl-4-methylpentanedioate
SMILESCCC(CC(C)C(=O)OCCCCCCCC(F)(F)F)C(=O)OC
InChIInChI=1S/C17H29F3O4/c1-4-14(16(22)23-3)12-13(2)15(21)24-11-9-7-5-6-8-10-17(18,19)20/h13-14H,4-12H2,1-3H3
InChIKeyQUGQVGHHKYINGD-UHFFFAOYSA-N
XLogP4.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.66
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

dimethyl (2R,4S)-2-ethyl-4-methylpentanedioate
CID 101071261
1-O-methyl 5-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2-ethyl-4-methylpentanedioate
CID 58426023
dibutyl 2-ethyl-4-methylpentanedioate
CID 146956959
6,6,7,7,8,8-hexafluorooctyl 2-methylbutanoate
CID 20727697
1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-4-methylpentanedioate
CID 22892400
pentakis(2-methoxyethyl) 1-methylundecane-1,3,5,7,9-pentacarboxylate
CID 166057614
6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoroundecyl 2-methylbutanoate
CID 21020702
1-O-butyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2-methylpentanedioate
CID 58185074
3-[2-methyl-4,6,8,10,12,14,16,18,20-nonakis(3-sulfonatopropoxycarbonyl)docosanoyl]oxypropane-1-sulfonate
CID 170528981
1-O-[2-(dimethylamino)ethyl] 5-O-docosyl 4-ethyl-2-methylpentanedioate;methane
CID 160751853
bis(6,6,6-trifluorohexyl) carbonate
CID 175170485
1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-4-methylpentanedioate
CID 22900964

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 5-O-(8,8,8-trifluorooctyl) 2-ethyl-4-methylpentanedioate?
The IUPAC name of 1-O-methyl 5-O-(8,8,8-trifluorooctyl) 2-ethyl-4-methylpentanedioate (CID 58426029) is 1-O-methyl 5-O-(8,8,8-trifluorooctyl) 2-ethyl-4-methylpentanedioate.
What is the SMILES notation for 1-O-methyl 5-O-(8,8,8-trifluorooctyl) 2-ethyl-4-methylpentanedioate?
The canonical SMILES for 1-O-methyl 5-O-(8,8,8-trifluorooctyl) 2-ethyl-4-methylpentanedioate is CCC(CC(C)C(=O)OCCCCCCCC(F)(F)F)C(=O)OC.
What is the InChIKey of 1-O-methyl 5-O-(8,8,8-trifluorooctyl) 2-ethyl-4-methylpentanedioate?
The InChIKey is QUGQVGHHKYINGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F3O4/c1-4-14(16(22)23-3)12-13(2)15(21)24-11-9-7-5-6-8-10-17(18,19)20/h13-14H,4-12H2,1-3H3.
What are the key properties of 1-O-methyl 5-O-(8,8,8-trifluorooctyl) 2-ethyl-4-methylpentanedioate?
1-O-methyl 5-O-(8,8,8-trifluorooctyl) 2-ethyl-4-methylpentanedioate has a molecular weight of 354.41 g/mol, XLogP of 4.66, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 5-O-(8,8,8-trifluorooctyl) 2-ethyl-4-methylpentanedioate is sourced from PubChem (CID 58426029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).