2-hydroxypropyl 3-fluoro-2-methylideneoctanoate

C12H21FO3 — CID 139685588

IUPAC2-hydroxypropyl 3-fluoro-2-methylideneoctanoate
SMILESC=C(C(=O)OCC(C)O)C(F)CCCCC
InChIInChI=1S/C12H21FO3/c1-4-5-6-7-11(13)10(3)12(15)16-8-9(2)14/h9,11,14H,3-8H2,1-2H3
InChIKeyXZAKHTRMIMLSND-UHFFFAOYSA-N
MW232.29 g/mol
LogP2.38
Rot. Bonds8

About 2-hydroxypropyl 3-fluoro-2-methylideneoctanoate

2-hydroxypropyl 3-fluoro-2-methylideneoctanoate (PubChem CID 139685588) has the molecular formula C12H21FO3 and a molecular weight of 232.29 g/mol. Its IUPAC name is 2-hydroxypropyl 3-fluoro-2-methylideneoctanoate.

Molecular Properties

Compound Name2-hydroxypropyl 3-fluoro-2-methylideneoctanoate
PubChem CID139685588
Molecular FormulaC12H21FO3
Molecular Weight232.29 g/mol
Exact Mass232.15
IUPAC Name2-hydroxypropyl 3-fluoro-2-methylideneoctanoate
SMILESC=C(C(=O)OCC(C)O)C(F)CCCCC
InChIInChI=1S/C12H21FO3/c1-4-5-6-7-11(13)10(3)12(15)16-8-9(2)14/h9,11,14H,3-8H2,1-2H3
InChIKeyXZAKHTRMIMLSND-UHFFFAOYSA-N
XLogP2.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropyl 3-fluoro-2-methylideneoctanoate?
The IUPAC name of 2-hydroxypropyl 3-fluoro-2-methylideneoctanoate (CID 139685588) is 2-hydroxypropyl 3-fluoro-2-methylideneoctanoate.
What is the SMILES notation for 2-hydroxypropyl 3-fluoro-2-methylideneoctanoate?
The canonical SMILES for 2-hydroxypropyl 3-fluoro-2-methylideneoctanoate is C=C(C(=O)OCC(C)O)C(F)CCCCC.
What is the InChIKey of 2-hydroxypropyl 3-fluoro-2-methylideneoctanoate?
The InChIKey is XZAKHTRMIMLSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FO3/c1-4-5-6-7-11(13)10(3)12(15)16-8-9(2)14/h9,11,14H,3-8H2,1-2H3.
What are the key properties of 2-hydroxypropyl 3-fluoro-2-methylideneoctanoate?
2-hydroxypropyl 3-fluoro-2-methylideneoctanoate has a molecular weight of 232.29 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl 3-fluoro-2-methylideneoctanoate is sourced from PubChem (CID 139685588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).