1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 5-O-(2-methylhexan-3-yl) pentanedioate

C16H23F7O4 — CID 91741460

IUPAC1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 5-O-(2-methylhexan-3-yl) pentanedioate
SMILESCCCC(OC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C16H23F7O4/c1-4-6-11(10(2)3)27-13(25)8-5-7-12(24)26-9-14(17,18)15(19,20)16(21,22)23/h10-11H,4-9H2,1-3H3
InChIKeyLKUYMUWIJZSHJM-UHFFFAOYSA-N
MW412.34 g/mol
LogP4.90
Rot. Bonds11

About 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 5-O-(2-methylhexan-3-yl) pentanedioate

1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 5-O-(2-methylhexan-3-yl) pentanedioate (PubChem CID 91741460) has the molecular formula C16H23F7O4 and a molecular weight of 412.34 g/mol. Its IUPAC name is 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 5-O-(2-methylhexan-3-yl) pentanedioate.

Molecular Properties

Compound Name1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 5-O-(2-methylhexan-3-yl) pentanedioate
PubChem CID91741460
Molecular FormulaC16H23F7O4
Molecular Weight412.34 g/mol
Exact Mass412.15
IUPAC Name1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 5-O-(2-methylhexan-3-yl) pentanedioate
SMILESCCCC(OC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C16H23F7O4/c1-4-6-11(10(2)3)27-13(25)8-5-7-12(24)26-9-14(17,18)15(19,20)16(21,22)23/h10-11H,4-9H2,1-3H3
InChIKeyLKUYMUWIJZSHJM-UHFFFAOYSA-N
XLogP4.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4,4-heptafluorobutyl 5-methylhexanoate
CID 91691554
2,2,3,3,4,4,4-heptafluorobutyl octadecanoate
CID 91691488
5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-icosyl pentanedioate
CID 91709502
1-O-(2-methylpentyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
CID 91742871
4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-octadecyl butanedioate
CID 91740883
1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-pentan-2-yl butanedioate
CID 91742261
1-O-(6-methylheptan-2-yl) 5-O-(2-methylhexan-3-yl) pentanedioate
CID 91706101
1-O-(cyclohexylmethyl) 5-O-(2-methylhexan-3-yl) pentanedioate
CID 91707057
bis(2,2,3,3,4,4,4-heptafluorobutyl) 3-methylpentanedioate
CID 101326111
5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
CID 91741690
5-O-(2-methylpentan-3-yl) 1-O-(4-methylpentyl) pentanedioate
CID 91706911
1-O-ethyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
CID 91742836

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 5-O-(2-methylhexan-3-yl) pentanedioate?
The IUPAC name of 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 5-O-(2-methylhexan-3-yl) pentanedioate (CID 91741460) is 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 5-O-(2-methylhexan-3-yl) pentanedioate.
What is the SMILES notation for 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 5-O-(2-methylhexan-3-yl) pentanedioate?
The canonical SMILES for 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 5-O-(2-methylhexan-3-yl) pentanedioate is CCCC(OC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)C(C)C.
What is the InChIKey of 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 5-O-(2-methylhexan-3-yl) pentanedioate?
The InChIKey is LKUYMUWIJZSHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F7O4/c1-4-6-11(10(2)3)27-13(25)8-5-7-12(24)26-9-14(17,18)15(19,20)16(21,22)23/h10-11H,4-9H2,1-3H3.
What are the key properties of 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 5-O-(2-methylhexan-3-yl) pentanedioate?
1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 5-O-(2-methylhexan-3-yl) pentanedioate has a molecular weight of 412.34 g/mol, XLogP of 4.90, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 5-O-(2-methylhexan-3-yl) pentanedioate is sourced from PubChem (CID 91741460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).