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

C11H16F6O2 — CID 549961

IUPAC4-methyl-5-pentyl-2,2-bis(trifluoromethyl)-1,3-dioxolane
SMILESCCCCCC1OC(C(F)(F)F)(C(F)(F)F)OC1C
InChIInChI=1S/C11H16F6O2/c1-3-4-5-6-8-7(2)18-9(19-8,10(12,13)14)11(15,16)17/h7-8H,3-6H2,1-2H3
InChIKeyVVRJZDDQMKYZKL-UHFFFAOYSA-N
MW294.24 g/mol
LogP4.19
Rot. Bonds4

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

4-methyl-5-pentyl-2,2-bis(trifluoromethyl)-1,3-dioxolane (PubChem CID 549961) has the molecular formula C11H16F6O2 and a molecular weight of 294.24 g/mol. Its IUPAC name is 4-methyl-5-pentyl-2,2-bis(trifluoromethyl)-1,3-dioxolane.

Molecular Properties

Compound Name4-methyl-5-pentyl-2,2-bis(trifluoromethyl)-1,3-dioxolane
PubChem CID549961
Molecular FormulaC11H16F6O2
Molecular Weight294.24 g/mol
Exact Mass294.11
IUPAC Name4-methyl-5-pentyl-2,2-bis(trifluoromethyl)-1,3-dioxolane
SMILESCCCCCC1OC(C(F)(F)F)(C(F)(F)F)OC1C
InChIInChI=1S/C11H16F6O2/c1-3-4-5-6-8-7(2)18-9(19-8,10(12,13)14)11(15,16)17/h7-8H,3-6H2,1-2H3
InChIKeyVVRJZDDQMKYZKL-UHFFFAOYSA-N
XLogP4.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 54.19
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-methyl-5-pentyl-2,2-bis(trifluoromethyl)-1,3-dioxolane?
The IUPAC name of 4-methyl-5-pentyl-2,2-bis(trifluoromethyl)-1,3-dioxolane (CID 549961) is 4-methyl-5-pentyl-2,2-bis(trifluoromethyl)-1,3-dioxolane.
What is the SMILES notation for 4-methyl-5-pentyl-2,2-bis(trifluoromethyl)-1,3-dioxolane?
The canonical SMILES for 4-methyl-5-pentyl-2,2-bis(trifluoromethyl)-1,3-dioxolane is CCCCCC1OC(C(F)(F)F)(C(F)(F)F)OC1C.
What is the InChIKey of 4-methyl-5-pentyl-2,2-bis(trifluoromethyl)-1,3-dioxolane?
The InChIKey is VVRJZDDQMKYZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F6O2/c1-3-4-5-6-8-7(2)18-9(19-8,10(12,13)14)11(15,16)17/h7-8H,3-6H2,1-2H3.
What are the key properties of 4-methyl-5-pentyl-2,2-bis(trifluoromethyl)-1,3-dioxolane?
4-methyl-5-pentyl-2,2-bis(trifluoromethyl)-1,3-dioxolane has a molecular weight of 294.24 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-pentyl-2,2-bis(trifluoromethyl)-1,3-dioxolane is sourced from PubChem (CID 549961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).