1-(3,4-difluorooxetan-2-yl)-4-methylpent-3-en-2-ol

C9H14F2O2 — CID 150100132

IUPAC1-(3,4-difluorooxetan-2-yl)-4-methylpent-3-en-2-ol
SMILESCC(C)=CC(O)CC1OC(F)C1F
InChIInChI=1S/C9H14F2O2/c1-5(2)3-6(12)4-7-8(10)9(11)13-7/h3,6-9,12H,4H2,1-2H3
InChIKeyDVBGBFQFAJGQRH-UHFFFAOYSA-N
MW192.20 g/mol
LogP1.74
Rot. Bonds3

About 1-(3,4-difluorooxetan-2-yl)-4-methylpent-3-en-2-ol

1-(3,4-difluorooxetan-2-yl)-4-methylpent-3-en-2-ol (PubChem CID 150100132) has the molecular formula C9H14F2O2 and a molecular weight of 192.20 g/mol. Its IUPAC name is 1-(3,4-difluorooxetan-2-yl)-4-methylpent-3-en-2-ol.

Molecular Properties

Compound Name1-(3,4-difluorooxetan-2-yl)-4-methylpent-3-en-2-ol
PubChem CID150100132
Molecular FormulaC9H14F2O2
Molecular Weight192.20 g/mol
Exact Mass192.10
IUPAC Name1-(3,4-difluorooxetan-2-yl)-4-methylpent-3-en-2-ol
SMILESCC(C)=CC(O)CC1OC(F)C1F
InChIInChI=1S/C9H14F2O2/c1-5(2)3-6(12)4-7-8(10)9(11)13-7/h3,6-9,12H,4H2,1-2H3
InChIKeyDVBGBFQFAJGQRH-UHFFFAOYSA-N
XLogP1.74
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.20
LogP ≤ 51.74
H-Bond Donors ≤ 51
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 1-(3,4-difluorooxetan-2-yl)-4-methylpent-3-en-2-ol?
The IUPAC name of 1-(3,4-difluorooxetan-2-yl)-4-methylpent-3-en-2-ol (CID 150100132) is 1-(3,4-difluorooxetan-2-yl)-4-methylpent-3-en-2-ol.
What is the SMILES notation for 1-(3,4-difluorooxetan-2-yl)-4-methylpent-3-en-2-ol?
The canonical SMILES for 1-(3,4-difluorooxetan-2-yl)-4-methylpent-3-en-2-ol is CC(C)=CC(O)CC1OC(F)C1F.
What is the InChIKey of 1-(3,4-difluorooxetan-2-yl)-4-methylpent-3-en-2-ol?
The InChIKey is DVBGBFQFAJGQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O2/c1-5(2)3-6(12)4-7-8(10)9(11)13-7/h3,6-9,12H,4H2,1-2H3.
What are the key properties of 1-(3,4-difluorooxetan-2-yl)-4-methylpent-3-en-2-ol?
1-(3,4-difluorooxetan-2-yl)-4-methylpent-3-en-2-ol has a molecular weight of 192.20 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorooxetan-2-yl)-4-methylpent-3-en-2-ol is sourced from PubChem (CID 150100132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).