1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate

C15H20F4O4 — CID 91700439

IUPAC1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESO=C(CCCC(=O)OCC(F)(F)C(F)F)OCC1CC=CCC1
InChIInChI=1S/C15H20F4O4/c16-14(17)15(18,19)10-23-13(21)8-4-7-12(20)22-9-11-5-2-1-3-6-11/h1-2,11,14H,3-10H2
InChIKeyHWCBGHUGMQPIGP-UHFFFAOYSA-N
MW340.31 g/mol
LogP3.50
Rot. Bonds9

About 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate

1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (PubChem CID 91700439) has the molecular formula C15H20F4O4 and a molecular weight of 340.31 g/mol. Its IUPAC name is 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.

Molecular Properties

Compound Name1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
PubChem CID91700439
Molecular FormulaC15H20F4O4
Molecular Weight340.31 g/mol
Exact Mass340.13
IUPAC Name1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESO=C(CCCC(=O)OCC(F)(F)C(F)F)OCC1CC=CCC1
InChIInChI=1S/C15H20F4O4/c16-14(17)15(18,19)10-23-13(21)8-4-7-12(20)22-9-11-5-2-1-3-6-11/h1-2,11,14H,3-10H2
InChIKeyHWCBGHUGMQPIGP-UHFFFAOYSA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(cyclohex-3-en-1-ylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The IUPAC name of 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (CID 91700439) is 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.
What is the SMILES notation for 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The canonical SMILES for 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is O=C(CCCC(=O)OCC(F)(F)C(F)F)OCC1CC=CCC1.
What is the InChIKey of 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The InChIKey is HWCBGHUGMQPIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F4O4/c16-14(17)15(18,19)10-23-13(21)8-4-7-12(20)22-9-11-5-2-1-3-6-11/h1-2,11,14H,3-10H2.
What are the key properties of 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate has a molecular weight of 340.31 g/mol, XLogP of 3.50, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is sourced from PubChem (CID 91700439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).