tert-butyl 2-(difluoromethyl)-2-(hydroxymethyl)pent-4-enoate

C11H18F2O3 — CID 134589071

IUPACtert-butyl 2-(difluoromethyl)-2-(hydroxymethyl)pent-4-enoate
SMILESC=CCC(CO)(C(=O)OC(C)(C)C)C(F)F
InChIInChI=1S/C11H18F2O3/c1-5-6-11(7-14,8(12)13)9(15)16-10(2,3)4/h5,8,14H,1,6-7H2,2-4H3
InChIKeyMOOMWHDTHPMHOO-UHFFFAOYSA-N
MW236.26 g/mol
LogP2.15
Rot. Bonds5

About tert-butyl 2-(difluoromethyl)-2-(hydroxymethyl)pent-4-enoate

tert-butyl 2-(difluoromethyl)-2-(hydroxymethyl)pent-4-enoate (PubChem CID 134589071) has the molecular formula C11H18F2O3 and a molecular weight of 236.26 g/mol. Its IUPAC name is tert-butyl 2-(difluoromethyl)-2-(hydroxymethyl)pent-4-enoate.

Molecular Properties

Compound Nametert-butyl 2-(difluoromethyl)-2-(hydroxymethyl)pent-4-enoate
PubChem CID134589071
Molecular FormulaC11H18F2O3
Molecular Weight236.26 g/mol
Exact Mass236.12
IUPAC Nametert-butyl 2-(difluoromethyl)-2-(hydroxymethyl)pent-4-enoate
SMILESC=CCC(CO)(C(=O)OC(C)(C)C)C(F)F
InChIInChI=1S/C11H18F2O3/c1-5-6-11(7-14,8(12)13)9(15)16-10(2,3)4/h5,8,14H,1,6-7H2,2-4H3
InChIKeyMOOMWHDTHPMHOO-UHFFFAOYSA-N
XLogP2.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 tert-butyl 2-(difluoromethyl)-2-(hydroxymethyl)pent-4-enoate?
The IUPAC name of tert-butyl 2-(difluoromethyl)-2-(hydroxymethyl)pent-4-enoate (CID 134589071) is tert-butyl 2-(difluoromethyl)-2-(hydroxymethyl)pent-4-enoate.
What is the SMILES notation for tert-butyl 2-(difluoromethyl)-2-(hydroxymethyl)pent-4-enoate?
The canonical SMILES for tert-butyl 2-(difluoromethyl)-2-(hydroxymethyl)pent-4-enoate is C=CCC(CO)(C(=O)OC(C)(C)C)C(F)F.
What is the InChIKey of tert-butyl 2-(difluoromethyl)-2-(hydroxymethyl)pent-4-enoate?
The InChIKey is MOOMWHDTHPMHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2O3/c1-5-6-11(7-14,8(12)13)9(15)16-10(2,3)4/h5,8,14H,1,6-7H2,2-4H3.
What are the key properties of tert-butyl 2-(difluoromethyl)-2-(hydroxymethyl)pent-4-enoate?
tert-butyl 2-(difluoromethyl)-2-(hydroxymethyl)pent-4-enoate has a molecular weight of 236.26 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(difluoromethyl)-2-(hydroxymethyl)pent-4-enoate is sourced from PubChem (CID 134589071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).