4-pentyl-5-propyl-2,2-bis(trifluoromethyl)-1,3-dioxolane

C13H20F6O2 — CID 557901

IUPAC4-pentyl-5-propyl-2,2-bis(trifluoromethyl)-1,3-dioxolane
SMILESCCCCCC1OC(C(F)(F)F)(C(F)(F)F)OC1CCC
InChIInChI=1S/C13H20F6O2/c1-3-5-6-8-10-9(7-4-2)20-11(21-10,12(14,15)16)13(17,18)19/h9-10H,3-8H2,1-2H3
InChIKeyBGDFBLDVUSOVFB-UHFFFAOYSA-N
MW322.29 g/mol
LogP4.97
Rot. Bonds6

About 4-pentyl-5-propyl-2,2-bis(trifluoromethyl)-1,3-dioxolane

4-pentyl-5-propyl-2,2-bis(trifluoromethyl)-1,3-dioxolane (PubChem CID 557901) has the molecular formula C13H20F6O2 and a molecular weight of 322.29 g/mol. Its IUPAC name is 4-pentyl-5-propyl-2,2-bis(trifluoromethyl)-1,3-dioxolane.

Molecular Properties

Compound Name4-pentyl-5-propyl-2,2-bis(trifluoromethyl)-1,3-dioxolane
PubChem CID557901
Molecular FormulaC13H20F6O2
Molecular Weight322.29 g/mol
Exact Mass322.14
IUPAC Name4-pentyl-5-propyl-2,2-bis(trifluoromethyl)-1,3-dioxolane
SMILESCCCCCC1OC(C(F)(F)F)(C(F)(F)F)OC1CCC
InChIInChI=1S/C13H20F6O2/c1-3-5-6-8-10-9(7-4-2)20-11(21-10,12(14,15)16)13(17,18)19/h9-10H,3-8H2,1-2H3
InChIKeyBGDFBLDVUSOVFB-UHFFFAOYSA-N
XLogP4.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-pentyl-5-propyl-2,2-bis(trifluoromethyl)-1,3-dioxolane?
The IUPAC name of 4-pentyl-5-propyl-2,2-bis(trifluoromethyl)-1,3-dioxolane (CID 557901) is 4-pentyl-5-propyl-2,2-bis(trifluoromethyl)-1,3-dioxolane.
What is the SMILES notation for 4-pentyl-5-propyl-2,2-bis(trifluoromethyl)-1,3-dioxolane?
The canonical SMILES for 4-pentyl-5-propyl-2,2-bis(trifluoromethyl)-1,3-dioxolane is CCCCCC1OC(C(F)(F)F)(C(F)(F)F)OC1CCC.
What is the InChIKey of 4-pentyl-5-propyl-2,2-bis(trifluoromethyl)-1,3-dioxolane?
The InChIKey is BGDFBLDVUSOVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F6O2/c1-3-5-6-8-10-9(7-4-2)20-11(21-10,12(14,15)16)13(17,18)19/h9-10H,3-8H2,1-2H3.
What are the key properties of 4-pentyl-5-propyl-2,2-bis(trifluoromethyl)-1,3-dioxolane?
4-pentyl-5-propyl-2,2-bis(trifluoromethyl)-1,3-dioxolane has a molecular weight of 322.29 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-5-propyl-2,2-bis(trifluoromethyl)-1,3-dioxolane is sourced from PubChem (CID 557901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).