2,2-difluoro-4-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]-1,3-dioxole

C9H10F2O2 — CID 138629169

IUPAC2,2-difluoro-4-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]-1,3-dioxole
SMILESC=C(C)/C=C\C1=C(C)OC(F)(F)O1
InChIInChI=1S/C9H10F2O2/c1-6(2)4-5-8-7(3)12-9(10,11)13-8/h4-5H,1H2,2-3H3/b5-4-
InChIKeyLDPFOLRORRHBHN-PLNGDYQASA-N
MW188.17 g/mol
LogP2.95
Rot. Bonds2

About 2,2-difluoro-4-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]-1,3-dioxole

2,2-difluoro-4-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]-1,3-dioxole (PubChem CID 138629169) has the molecular formula C9H10F2O2 and a molecular weight of 188.17 g/mol. Its IUPAC name is 2,2-difluoro-4-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]-1,3-dioxole.

Molecular Properties

Compound Name2,2-difluoro-4-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]-1,3-dioxole
PubChem CID138629169
Molecular FormulaC9H10F2O2
Molecular Weight188.17 g/mol
Exact Mass188.06
IUPAC Name2,2-difluoro-4-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]-1,3-dioxole
SMILESC=C(C)/C=C\C1=C(C)OC(F)(F)O1
InChIInChI=1S/C9H10F2O2/c1-6(2)4-5-8-7(3)12-9(10,11)13-8/h4-5H,1H2,2-3H3/b5-4-
InChIKeyLDPFOLRORRHBHN-PLNGDYQASA-N
XLogP2.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.17
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]-1,3-dioxole?
The IUPAC name of 2,2-difluoro-4-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]-1,3-dioxole (CID 138629169) is 2,2-difluoro-4-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]-1,3-dioxole.
What is the SMILES notation for 2,2-difluoro-4-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]-1,3-dioxole?
The canonical SMILES for 2,2-difluoro-4-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]-1,3-dioxole is C=C(C)/C=C\C1=C(C)OC(F)(F)O1.
What is the InChIKey of 2,2-difluoro-4-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]-1,3-dioxole?
The InChIKey is LDPFOLRORRHBHN-PLNGDYQASA-N. The full InChI is InChI=1S/C9H10F2O2/c1-6(2)4-5-8-7(3)12-9(10,11)13-8/h4-5H,1H2,2-3H3/b5-4-.
What are the key properties of 2,2-difluoro-4-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]-1,3-dioxole?
2,2-difluoro-4-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]-1,3-dioxole has a molecular weight of 188.17 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]-1,3-dioxole is sourced from PubChem (CID 138629169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).