(4R)-4-[(2S,3S,5S)-5-fluoro-3-(fluoromethyl)-2,6-dimethylhept-6-enyl]-2-propyl-1,3-dioxolane

C16H28F2O2 — CID 167147533

IUPAC(4R)-4-[(2S,3S,5S)-5-fluoro-3-(fluoromethyl)-2,6-dimethylhept-6-enyl]-2-propyl-1,3-dioxolane
SMILESC=C(C)[C@@H](F)C[C@H](CF)[C@@H](C)C[C@@H]1COC(CCC)O1
InChIInChI=1S/C16H28F2O2/c1-5-6-16-19-10-14(20-16)7-12(4)13(9-17)8-15(18)11(2)3/h12-16H,2,5-10H2,1,3-4H3/t12-,13+,14+,15-,16?/m0/s1
InChIKeyWJZAKYYBQOIRPV-JSKHOMAGSA-N
MW290.39 g/mol
LogP4.44
Rot. Bonds9

About (4R)-4-[(2S,3S,5S)-5-fluoro-3-(fluoromethyl)-2,6-dimethylhept-6-enyl]-2-propyl-1,3-dioxolane

(4R)-4-[(2S,3S,5S)-5-fluoro-3-(fluoromethyl)-2,6-dimethylhept-6-enyl]-2-propyl-1,3-dioxolane (PubChem CID 167147533) has the molecular formula C16H28F2O2 and a molecular weight of 290.39 g/mol. Its IUPAC name is (4R)-4-[(2S,3S,5S)-5-fluoro-3-(fluoromethyl)-2,6-dimethylhept-6-enyl]-2-propyl-1,3-dioxolane.

Molecular Properties

Compound Name(4R)-4-[(2S,3S,5S)-5-fluoro-3-(fluoromethyl)-2,6-dimethylhept-6-enyl]-2-propyl-1,3-dioxolane
PubChem CID167147533
Molecular FormulaC16H28F2O2
Molecular Weight290.39 g/mol
Exact Mass290.21
IUPAC Name(4R)-4-[(2S,3S,5S)-5-fluoro-3-(fluoromethyl)-2,6-dimethylhept-6-enyl]-2-propyl-1,3-dioxolane
SMILESC=C(C)[C@@H](F)C[C@H](CF)[C@@H](C)C[C@@H]1COC(CCC)O1
InChIInChI=1S/C16H28F2O2/c1-5-6-16-19-10-14(20-16)7-12(4)13(9-17)8-15(18)11(2)3/h12-16H,2,5-10H2,1,3-4H3/t12-,13+,14+,15-,16?/m0/s1
InChIKeyWJZAKYYBQOIRPV-JSKHOMAGSA-N
XLogP4.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(2S,3S,5S)-5-fluoro-3-(fluoromethyl)-2,6-dimethylhept-6-enyl]-2-propyl-1,3-dioxolane?
The IUPAC name of (4R)-4-[(2S,3S,5S)-5-fluoro-3-(fluoromethyl)-2,6-dimethylhept-6-enyl]-2-propyl-1,3-dioxolane (CID 167147533) is (4R)-4-[(2S,3S,5S)-5-fluoro-3-(fluoromethyl)-2,6-dimethylhept-6-enyl]-2-propyl-1,3-dioxolane.
What is the SMILES notation for (4R)-4-[(2S,3S,5S)-5-fluoro-3-(fluoromethyl)-2,6-dimethylhept-6-enyl]-2-propyl-1,3-dioxolane?
The canonical SMILES for (4R)-4-[(2S,3S,5S)-5-fluoro-3-(fluoromethyl)-2,6-dimethylhept-6-enyl]-2-propyl-1,3-dioxolane is C=C(C)[C@@H](F)C[C@H](CF)[C@@H](C)C[C@@H]1COC(CCC)O1.
What is the InChIKey of (4R)-4-[(2S,3S,5S)-5-fluoro-3-(fluoromethyl)-2,6-dimethylhept-6-enyl]-2-propyl-1,3-dioxolane?
The InChIKey is WJZAKYYBQOIRPV-JSKHOMAGSA-N. The full InChI is InChI=1S/C16H28F2O2/c1-5-6-16-19-10-14(20-16)7-12(4)13(9-17)8-15(18)11(2)3/h12-16H,2,5-10H2,1,3-4H3/t12-,13+,14+,15-,16?/m0/s1.
What are the key properties of (4R)-4-[(2S,3S,5S)-5-fluoro-3-(fluoromethyl)-2,6-dimethylhept-6-enyl]-2-propyl-1,3-dioxolane?
(4R)-4-[(2S,3S,5S)-5-fluoro-3-(fluoromethyl)-2,6-dimethylhept-6-enyl]-2-propyl-1,3-dioxolane has a molecular weight of 290.39 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(2S,3S,5S)-5-fluoro-3-(fluoromethyl)-2,6-dimethylhept-6-enyl]-2-propyl-1,3-dioxolane is sourced from PubChem (CID 167147533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).