1-O-(4-methylpentyl) 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate

C14H22F4O4 — CID 91691941

IUPAC1-O-(4-methylpentyl) 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate
SMILESCC(C)CCCOC(=O)C(C)(C)C(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C14H22F4O4/c1-9(2)6-5-7-21-11(19)13(3,4)12(20)22-8-14(17,18)10(15)16/h9-10H,5-8H2,1-4H3
InChIKeyJVCKEGZRUCDWQW-UHFFFAOYSA-N
MW330.32 g/mol
LogP3.44
Rot. Bonds9

About 1-O-(4-methylpentyl) 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate

1-O-(4-methylpentyl) 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate (PubChem CID 91691941) has the molecular formula C14H22F4O4 and a molecular weight of 330.32 g/mol. Its IUPAC name is 1-O-(4-methylpentyl) 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-(4-methylpentyl) 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate
PubChem CID91691941
Molecular FormulaC14H22F4O4
Molecular Weight330.32 g/mol
Exact Mass330.15
IUPAC Name1-O-(4-methylpentyl) 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate
SMILESCC(C)CCCOC(=O)C(C)(C)C(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C14H22F4O4/c1-9(2)6-5-7-21-11(19)13(3,4)12(20)22-8-14(17,18)10(15)16/h9-10H,5-8H2,1-4H3
InChIKeyJVCKEGZRUCDWQW-UHFFFAOYSA-N
XLogP3.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(4-methylpentyl) 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-(4-methylpentyl) 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate (CID 91691941) is 1-O-(4-methylpentyl) 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-(4-methylpentyl) 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-(4-methylpentyl) 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate is CC(C)CCCOC(=O)C(C)(C)C(=O)OCC(F)(F)C(F)F.
What is the InChIKey of 1-O-(4-methylpentyl) 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate?
The InChIKey is JVCKEGZRUCDWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F4O4/c1-9(2)6-5-7-21-11(19)13(3,4)12(20)22-8-14(17,18)10(15)16/h9-10H,5-8H2,1-4H3.
What are the key properties of 1-O-(4-methylpentyl) 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate?
1-O-(4-methylpentyl) 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate has a molecular weight of 330.32 g/mol, XLogP of 3.44, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-methylpentyl) 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate is sourced from PubChem (CID 91691941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).