(1-fluoro-5-methylhex-3-en-3-yl) propanoate

C10H17FO2 — CID 174366426

IUPAC(1-fluoro-5-methylhex-3-en-3-yl) propanoate
SMILESCCC(=O)OC(=CC(C)C)CCF
InChIInChI=1S/C10H17FO2/c1-4-10(12)13-9(5-6-11)7-8(2)3/h7-8H,4-6H2,1-3H3
InChIKeyBSKJWFXEVLRGHA-UHFFFAOYSA-N
MW188.24 g/mol
LogP2.84
Rot. Bonds5

About (1-fluoro-5-methylhex-3-en-3-yl) propanoate

(1-fluoro-5-methylhex-3-en-3-yl) propanoate (PubChem CID 174366426) has the molecular formula C10H17FO2 and a molecular weight of 188.24 g/mol. Its IUPAC name is (1-fluoro-5-methylhex-3-en-3-yl) propanoate.

Molecular Properties

Compound Name(1-fluoro-5-methylhex-3-en-3-yl) propanoate
PubChem CID174366426
Molecular FormulaC10H17FO2
Molecular Weight188.24 g/mol
Exact Mass188.12
IUPAC Name(1-fluoro-5-methylhex-3-en-3-yl) propanoate
SMILESCCC(=O)OC(=CC(C)C)CCF
InChIInChI=1S/C10H17FO2/c1-4-10(12)13-9(5-6-11)7-8(2)3/h7-8H,4-6H2,1-3H3
InChIKeyBSKJWFXEVLRGHA-UHFFFAOYSA-N
XLogP2.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.24
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-fluoro-5-methylhex-3-en-3-yl) propanoate?
The IUPAC name of (1-fluoro-5-methylhex-3-en-3-yl) propanoate (CID 174366426) is (1-fluoro-5-methylhex-3-en-3-yl) propanoate.
What is the SMILES notation for (1-fluoro-5-methylhex-3-en-3-yl) propanoate?
The canonical SMILES for (1-fluoro-5-methylhex-3-en-3-yl) propanoate is CCC(=O)OC(=CC(C)C)CCF.
What is the InChIKey of (1-fluoro-5-methylhex-3-en-3-yl) propanoate?
The InChIKey is BSKJWFXEVLRGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17FO2/c1-4-10(12)13-9(5-6-11)7-8(2)3/h7-8H,4-6H2,1-3H3.
What are the key properties of (1-fluoro-5-methylhex-3-en-3-yl) propanoate?
(1-fluoro-5-methylhex-3-en-3-yl) propanoate has a molecular weight of 188.24 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-fluoro-5-methylhex-3-en-3-yl) propanoate is sourced from PubChem (CID 174366426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).