3-fluoropropyl 2-methylidenehexanoate

C10H17FO2 — CID 175124552

IUPAC3-fluoropropyl 2-methylidenehexanoate
SMILESC=C(CCCC)C(=O)OCCCF
InChIInChI=1S/C10H17FO2/c1-3-4-6-9(2)10(12)13-8-5-7-11/h2-8H2,1H3
InChIKeyCHMMHRLSELEJKO-UHFFFAOYSA-N
MW188.24 g/mol
LogP2.64
Rot. Bonds7

About 3-fluoropropyl 2-methylidenehexanoate

3-fluoropropyl 2-methylidenehexanoate (PubChem CID 175124552) has the molecular formula C10H17FO2 and a molecular weight of 188.24 g/mol. Its IUPAC name is 3-fluoropropyl 2-methylidenehexanoate.

Molecular Properties

Compound Name3-fluoropropyl 2-methylidenehexanoate
PubChem CID175124552
Molecular FormulaC10H17FO2
Molecular Weight188.24 g/mol
Exact Mass188.12
IUPAC Name3-fluoropropyl 2-methylidenehexanoate
SMILESC=C(CCCC)C(=O)OCCCF
InChIInChI=1S/C10H17FO2/c1-3-4-6-9(2)10(12)13-8-5-7-11/h2-8H2,1H3
InChIKeyCHMMHRLSELEJKO-UHFFFAOYSA-N
XLogP2.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.24
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-fluoropropyl 2-methylidenehexanoate?
The IUPAC name of 3-fluoropropyl 2-methylidenehexanoate (CID 175124552) is 3-fluoropropyl 2-methylidenehexanoate.
What is the SMILES notation for 3-fluoropropyl 2-methylidenehexanoate?
The canonical SMILES for 3-fluoropropyl 2-methylidenehexanoate is C=C(CCCC)C(=O)OCCCF.
What is the InChIKey of 3-fluoropropyl 2-methylidenehexanoate?
The InChIKey is CHMMHRLSELEJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17FO2/c1-3-4-6-9(2)10(12)13-8-5-7-11/h2-8H2,1H3.
What are the key properties of 3-fluoropropyl 2-methylidenehexanoate?
3-fluoropropyl 2-methylidenehexanoate has a molecular weight of 188.24 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoropropyl 2-methylidenehexanoate is sourced from PubChem (CID 175124552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).