1-O-(cyclohexylmethyl) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate

C14H19F5O4 — CID 91700764

IUPAC1-O-(cyclohexylmethyl) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate
SMILESO=C(CCC(=O)OCC(F)(F)C(F)(F)F)OCC1CCCCC1
InChIInChI=1S/C14H19F5O4/c15-13(16,14(17,18)19)9-23-12(21)7-6-11(20)22-8-10-4-2-1-3-5-10/h10H,1-9H2
InChIKeyOMUAOVOADXYXKV-UHFFFAOYSA-N
MW346.29 g/mol
LogP3.63
Rot. Bonds7

About 1-O-(cyclohexylmethyl) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate

1-O-(cyclohexylmethyl) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate (PubChem CID 91700764) has the molecular formula C14H19F5O4 and a molecular weight of 346.29 g/mol. Its IUPAC name is 1-O-(cyclohexylmethyl) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate.

Molecular Properties

Compound Name1-O-(cyclohexylmethyl) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate
PubChem CID91700764
Molecular FormulaC14H19F5O4
Molecular Weight346.29 g/mol
Exact Mass346.12
IUPAC Name1-O-(cyclohexylmethyl) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate
SMILESO=C(CCC(=O)OCC(F)(F)C(F)(F)F)OCC1CCCCC1
InChIInChI=1S/C14H19F5O4/c15-13(16,14(17,18)19)9-23-12(21)7-6-11(20)22-8-10-4-2-1-3-5-10/h10H,1-9H2
InChIKeyOMUAOVOADXYXKV-UHFFFAOYSA-N
XLogP3.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-(cyclohexylmethyl) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate?
The IUPAC name of 1-O-(cyclohexylmethyl) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate (CID 91700764) is 1-O-(cyclohexylmethyl) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate.
What is the SMILES notation for 1-O-(cyclohexylmethyl) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate?
The canonical SMILES for 1-O-(cyclohexylmethyl) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate is O=C(CCC(=O)OCC(F)(F)C(F)(F)F)OCC1CCCCC1.
What is the InChIKey of 1-O-(cyclohexylmethyl) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate?
The InChIKey is OMUAOVOADXYXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F5O4/c15-13(16,14(17,18)19)9-23-12(21)7-6-11(20)22-8-10-4-2-1-3-5-10/h10H,1-9H2.
What are the key properties of 1-O-(cyclohexylmethyl) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate?
1-O-(cyclohexylmethyl) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate has a molecular weight of 346.29 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(cyclohexylmethyl) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate is sourced from PubChem (CID 91700764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).