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

C15H21F7O4 — CID 91740816

IUPAC1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 4-O-(2-methylhexan-3-yl) butanedioate
SMILESCCCC(OC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C15H21F7O4/c1-4-5-10(9(2)3)26-12(24)7-6-11(23)25-8-13(16,17)14(18,19)15(20,21)22/h9-10H,4-8H2,1-3H3
InChIKeyIAWYKDRFTPIBSU-UHFFFAOYSA-N
MW398.32 g/mol
LogP4.51
Rot. Bonds10

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

1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 4-O-(2-methylhexan-3-yl) butanedioate (PubChem CID 91740816) has the molecular formula C15H21F7O4 and a molecular weight of 398.32 g/mol. Its IUPAC name is 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 4-O-(2-methylhexan-3-yl) butanedioate.

Molecular Properties

Compound Name1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 4-O-(2-methylhexan-3-yl) butanedioate
PubChem CID91740816
Molecular FormulaC15H21F7O4
Molecular Weight398.32 g/mol
Exact Mass398.13
IUPAC Name1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 4-O-(2-methylhexan-3-yl) butanedioate
SMILESCCCC(OC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C15H21F7O4/c1-4-5-10(9(2)3)26-12(24)7-6-11(23)25-8-13(16,17)14(18,19)15(20,21)22/h9-10H,4-8H2,1-3H3
InChIKeyIAWYKDRFTPIBSU-UHFFFAOYSA-N
XLogP4.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 4-O-(2-methylhexan-3-yl) butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 4-O-(2-methylhexan-3-yl) butanedioate?
The IUPAC name of 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 4-O-(2-methylhexan-3-yl) butanedioate (CID 91740816) is 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 4-O-(2-methylhexan-3-yl) butanedioate.
What is the SMILES notation for 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 4-O-(2-methylhexan-3-yl) butanedioate?
The canonical SMILES for 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 4-O-(2-methylhexan-3-yl) butanedioate is CCCC(OC(=O)CCC(=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) 4-O-(2-methylhexan-3-yl) butanedioate?
The InChIKey is IAWYKDRFTPIBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F7O4/c1-4-5-10(9(2)3)26-12(24)7-6-11(23)25-8-13(16,17)14(18,19)15(20,21)22/h9-10H,4-8H2,1-3H3.
What are the key properties of 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 4-O-(2-methylhexan-3-yl) butanedioate?
1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 4-O-(2-methylhexan-3-yl) butanedioate has a molecular weight of 398.32 g/mol, XLogP of 4.51, 10 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) 4-O-(2-methylhexan-3-yl) butanedioate is sourced from PubChem (CID 91740816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).