1-O-heptan-2-yl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate

C14H23F3O4 — CID 91732367

IUPAC1-O-heptan-2-yl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESCCCCCC(C)OC(=O)CCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C14H23F3O4/c1-4-5-6-7-10(2)20-12(18)8-9-13(19)21-11(3)14(15,16)17/h10-11H,4-9H2,1-3H3
InChIKeyHSTLIYSPZHMCMA-UHFFFAOYSA-N
MW312.33 g/mol
LogP3.77
Rot. Bonds9

About 1-O-heptan-2-yl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate

1-O-heptan-2-yl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate (PubChem CID 91732367) has the molecular formula C14H23F3O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 1-O-heptan-2-yl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate.

Molecular Properties

Compound Name1-O-heptan-2-yl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
PubChem CID91732367
Molecular FormulaC14H23F3O4
Molecular Weight312.33 g/mol
Exact Mass312.15
IUPAC Name1-O-heptan-2-yl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESCCCCCC(C)OC(=O)CCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C14H23F3O4/c1-4-5-6-7-10(2)20-12(18)8-9-13(19)21-11(3)14(15,16)17/h10-11H,4-9H2,1-3H3
InChIKeyHSTLIYSPZHMCMA-UHFFFAOYSA-N
XLogP3.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.77
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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Frequently Asked Questions

What is the IUPAC name of 1-O-heptan-2-yl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The IUPAC name of 1-O-heptan-2-yl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate (CID 91732367) is 1-O-heptan-2-yl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate.
What is the SMILES notation for 1-O-heptan-2-yl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The canonical SMILES for 1-O-heptan-2-yl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate is CCCCCC(C)OC(=O)CCC(=O)OC(C)C(F)(F)F.
What is the InChIKey of 1-O-heptan-2-yl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The InChIKey is HSTLIYSPZHMCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3O4/c1-4-5-6-7-10(2)20-12(18)8-9-13(19)21-11(3)14(15,16)17/h10-11H,4-9H2,1-3H3.
What are the key properties of 1-O-heptan-2-yl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
1-O-heptan-2-yl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate has a molecular weight of 312.33 g/mol, XLogP of 3.77, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptan-2-yl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate is sourced from PubChem (CID 91732367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).