(3-fluoro-3,4-dimethylpent-4-enyl) 4-methylhexanoate

C14H25FO2 — CID 164986238

IUPAC(3-fluoro-3,4-dimethylpent-4-enyl) 4-methylhexanoate
SMILESC=C(C)C(C)(F)CCOC(=O)CCC(C)CC
InChIInChI=1S/C14H25FO2/c1-6-12(4)7-8-13(16)17-10-9-14(5,15)11(2)3/h12H,2,6-10H2,1,3-5H3
InChIKeyGEVRGXQEOCELKC-UHFFFAOYSA-N
MW244.35 g/mol
LogP4.05
Rot. Bonds8

About (3-fluoro-3,4-dimethylpent-4-enyl) 4-methylhexanoate

(3-fluoro-3,4-dimethylpent-4-enyl) 4-methylhexanoate (PubChem CID 164986238) has the molecular formula C14H25FO2 and a molecular weight of 244.35 g/mol. Its IUPAC name is (3-fluoro-3,4-dimethylpent-4-enyl) 4-methylhexanoate.

Molecular Properties

Compound Name(3-fluoro-3,4-dimethylpent-4-enyl) 4-methylhexanoate
PubChem CID164986238
Molecular FormulaC14H25FO2
Molecular Weight244.35 g/mol
Exact Mass244.18
IUPAC Name(3-fluoro-3,4-dimethylpent-4-enyl) 4-methylhexanoate
SMILESC=C(C)C(C)(F)CCOC(=O)CCC(C)CC
InChIInChI=1S/C14H25FO2/c1-6-12(4)7-8-13(16)17-10-9-14(5,15)11(2)3/h12H,2,6-10H2,1,3-5H3
InChIKeyGEVRGXQEOCELKC-UHFFFAOYSA-N
XLogP4.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.35
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3-fluoro-3,4-dimethylpent-4-enyl) 4-methylhexanoate?
The IUPAC name of (3-fluoro-3,4-dimethylpent-4-enyl) 4-methylhexanoate (CID 164986238) is (3-fluoro-3,4-dimethylpent-4-enyl) 4-methylhexanoate.
What is the SMILES notation for (3-fluoro-3,4-dimethylpent-4-enyl) 4-methylhexanoate?
The canonical SMILES for (3-fluoro-3,4-dimethylpent-4-enyl) 4-methylhexanoate is C=C(C)C(C)(F)CCOC(=O)CCC(C)CC.
What is the InChIKey of (3-fluoro-3,4-dimethylpent-4-enyl) 4-methylhexanoate?
The InChIKey is GEVRGXQEOCELKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25FO2/c1-6-12(4)7-8-13(16)17-10-9-14(5,15)11(2)3/h12H,2,6-10H2,1,3-5H3.
What are the key properties of (3-fluoro-3,4-dimethylpent-4-enyl) 4-methylhexanoate?
(3-fluoro-3,4-dimethylpent-4-enyl) 4-methylhexanoate has a molecular weight of 244.35 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-3,4-dimethylpent-4-enyl) 4-methylhexanoate is sourced from PubChem (CID 164986238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).