3-methylbutyl 2-fluoro-2-hydroxypent-4-enoate

C10H17FO3 — CID 174703814

IUPAC3-methylbutyl 2-fluoro-2-hydroxypent-4-enoate
SMILESC=CCC(O)(F)C(=O)OCCC(C)C
InChIInChI=1S/C10H17FO3/c1-4-6-10(11,13)9(12)14-7-5-8(2)3/h4,8,13H,1,5-7H2,2-3H3
InChIKeyBBWZFRDTPMTHLS-UHFFFAOYSA-N
MW204.24 g/mol
LogP1.81
Rot. Bonds6

About 3-methylbutyl 2-fluoro-2-hydroxypent-4-enoate

3-methylbutyl 2-fluoro-2-hydroxypent-4-enoate (PubChem CID 174703814) has the molecular formula C10H17FO3 and a molecular weight of 204.24 g/mol. Its IUPAC name is 3-methylbutyl 2-fluoro-2-hydroxypent-4-enoate.

Molecular Properties

Compound Name3-methylbutyl 2-fluoro-2-hydroxypent-4-enoate
PubChem CID174703814
Molecular FormulaC10H17FO3
Molecular Weight204.24 g/mol
Exact Mass204.12
IUPAC Name3-methylbutyl 2-fluoro-2-hydroxypent-4-enoate
SMILESC=CCC(O)(F)C(=O)OCCC(C)C
InChIInChI=1S/C10H17FO3/c1-4-6-10(11,13)9(12)14-7-5-8(2)3/h4,8,13H,1,5-7H2,2-3H3
InChIKeyBBWZFRDTPMTHLS-UHFFFAOYSA-N
XLogP1.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.24
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methylbutyl 2-fluoro-2-hydroxypent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-fluoro-2-hydroxypent-4-enoate?
The IUPAC name of 3-methylbutyl 2-fluoro-2-hydroxypent-4-enoate (CID 174703814) is 3-methylbutyl 2-fluoro-2-hydroxypent-4-enoate.
What is the SMILES notation for 3-methylbutyl 2-fluoro-2-hydroxypent-4-enoate?
The canonical SMILES for 3-methylbutyl 2-fluoro-2-hydroxypent-4-enoate is C=CCC(O)(F)C(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl 2-fluoro-2-hydroxypent-4-enoate?
The InChIKey is BBWZFRDTPMTHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17FO3/c1-4-6-10(11,13)9(12)14-7-5-8(2)3/h4,8,13H,1,5-7H2,2-3H3.
What are the key properties of 3-methylbutyl 2-fluoro-2-hydroxypent-4-enoate?
3-methylbutyl 2-fluoro-2-hydroxypent-4-enoate has a molecular weight of 204.24 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-fluoro-2-hydroxypent-4-enoate is sourced from PubChem (CID 174703814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).