(E)-4,4-difluoro-3-methyl-1-propoxybut-2-en-1-ol

C8H14F2O2 — CID 162545469

IUPAC(E)-4,4-difluoro-3-methyl-1-propoxybut-2-en-1-ol
SMILESCCCOC(O)/C=C(\C)C(F)F
InChIInChI=1S/C8H14F2O2/c1-3-4-12-7(11)5-6(2)8(9)10/h5,7-8,11H,3-4H2,1-2H3/b6-5+
InChIKeyRCQQOIYCQPAPFJ-AATRIKPKSA-N
MW180.19 g/mol
LogP1.94
Rot. Bonds5

About (E)-4,4-difluoro-3-methyl-1-propoxybut-2-en-1-ol

(E)-4,4-difluoro-3-methyl-1-propoxybut-2-en-1-ol (PubChem CID 162545469) has the molecular formula C8H14F2O2 and a molecular weight of 180.19 g/mol. Its IUPAC name is (E)-4,4-difluoro-3-methyl-1-propoxybut-2-en-1-ol.

Molecular Properties

Compound Name(E)-4,4-difluoro-3-methyl-1-propoxybut-2-en-1-ol
PubChem CID162545469
Molecular FormulaC8H14F2O2
Molecular Weight180.19 g/mol
Exact Mass180.10
IUPAC Name(E)-4,4-difluoro-3-methyl-1-propoxybut-2-en-1-ol
SMILESCCCOC(O)/C=C(\C)C(F)F
InChIInChI=1S/C8H14F2O2/c1-3-4-12-7(11)5-6(2)8(9)10/h5,7-8,11H,3-4H2,1-2H3/b6-5+
InChIKeyRCQQOIYCQPAPFJ-AATRIKPKSA-N
XLogP1.94
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.19
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4,4-difluoro-3-methyl-1-propoxybut-2-en-1-ol?
The IUPAC name of (E)-4,4-difluoro-3-methyl-1-propoxybut-2-en-1-ol (CID 162545469) is (E)-4,4-difluoro-3-methyl-1-propoxybut-2-en-1-ol.
What is the SMILES notation for (E)-4,4-difluoro-3-methyl-1-propoxybut-2-en-1-ol?
The canonical SMILES for (E)-4,4-difluoro-3-methyl-1-propoxybut-2-en-1-ol is CCCOC(O)/C=C(\C)C(F)F.
What is the InChIKey of (E)-4,4-difluoro-3-methyl-1-propoxybut-2-en-1-ol?
The InChIKey is RCQQOIYCQPAPFJ-AATRIKPKSA-N. The full InChI is InChI=1S/C8H14F2O2/c1-3-4-12-7(11)5-6(2)8(9)10/h5,7-8,11H,3-4H2,1-2H3/b6-5+.
What are the key properties of (E)-4,4-difluoro-3-methyl-1-propoxybut-2-en-1-ol?
(E)-4,4-difluoro-3-methyl-1-propoxybut-2-en-1-ol has a molecular weight of 180.19 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4-difluoro-3-methyl-1-propoxybut-2-en-1-ol is sourced from PubChem (CID 162545469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).