(3-fluoro-5-methoxy-5-oxopentyl) 4-methylpent-3-enoate

C12H19FO4 — CID 154714542

IUPAC(3-fluoro-5-methoxy-5-oxopentyl) 4-methylpent-3-enoate
SMILESCOC(=O)CC(F)CCOC(=O)CC=C(C)C
InChIInChI=1S/C12H19FO4/c1-9(2)4-5-11(14)17-7-6-10(13)8-12(15)16-3/h4,10H,5-8H2,1-3H3
InChIKeyHMYXPGLCOUMDFH-UHFFFAOYSA-N
MW246.28 g/mol
LogP2.18
Rot. Bonds7

About (3-fluoro-5-methoxy-5-oxopentyl) 4-methylpent-3-enoate

(3-fluoro-5-methoxy-5-oxopentyl) 4-methylpent-3-enoate (PubChem CID 154714542) has the molecular formula C12H19FO4 and a molecular weight of 246.28 g/mol. Its IUPAC name is (3-fluoro-5-methoxy-5-oxopentyl) 4-methylpent-3-enoate.

Molecular Properties

Compound Name(3-fluoro-5-methoxy-5-oxopentyl) 4-methylpent-3-enoate
PubChem CID154714542
Molecular FormulaC12H19FO4
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC Name(3-fluoro-5-methoxy-5-oxopentyl) 4-methylpent-3-enoate
SMILESCOC(=O)CC(F)CCOC(=O)CC=C(C)C
InChIInChI=1S/C12H19FO4/c1-9(2)4-5-11(14)17-7-6-10(13)8-12(15)16-3/h4,10H,5-8H2,1-3H3
InChIKeyHMYXPGLCOUMDFH-UHFFFAOYSA-N
XLogP2.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-fluoro-5-methoxy-5-oxopentyl) 4-methylpent-3-enoate with MolForge

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

Launch Full Analysis

Related Compounds

Glutaric acid, 2,2,3,3-tetrafluoropropyl cis-hex-3-enyl ester
CID 91697808
Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl cis-hex-3-enyl ester
CID 91697809
Glutaric acid, di(3-methylbut-3-enyl) ester
CID 91694432
Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl trans-hex-3-enyl ester
CID 91697832
Ethyl 6-fluoro-4-methylhex-4-enoate
CID 174922155
Glutaric acid, ethyl 3-methylbut-3-enyl ester
CID 91694558
Glutaric acid, 3-methylbut-3-enyl propyl ester
CID 91694559
Glutaric acid, butyl 3-methylbut-3-enyl ester
CID 91694560
Glutaric acid, di(trans-hex-3-enyl) ester
CID 91697828
Glutaric acid, cis-hex-3-enyl ethyl ester
CID 91697844
Glutaric acid, di(cis-hex-3-enyl) ester
CID 91697845
Glutaric acid, ethyl trans-hex-3-enyl ester
CID 91697934

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-5-methoxy-5-oxopentyl) 4-methylpent-3-enoate?
The IUPAC name of (3-fluoro-5-methoxy-5-oxopentyl) 4-methylpent-3-enoate (CID 154714542) is (3-fluoro-5-methoxy-5-oxopentyl) 4-methylpent-3-enoate.
What is the SMILES notation for (3-fluoro-5-methoxy-5-oxopentyl) 4-methylpent-3-enoate?
The canonical SMILES for (3-fluoro-5-methoxy-5-oxopentyl) 4-methylpent-3-enoate is COC(=O)CC(F)CCOC(=O)CC=C(C)C.
What is the InChIKey of (3-fluoro-5-methoxy-5-oxopentyl) 4-methylpent-3-enoate?
The InChIKey is HMYXPGLCOUMDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FO4/c1-9(2)4-5-11(14)17-7-6-10(13)8-12(15)16-3/h4,10H,5-8H2,1-3H3.
What are the key properties of (3-fluoro-5-methoxy-5-oxopentyl) 4-methylpent-3-enoate?
(3-fluoro-5-methoxy-5-oxopentyl) 4-methylpent-3-enoate has a molecular weight of 246.28 g/mol, XLogP of 2.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-5-methoxy-5-oxopentyl) 4-methylpent-3-enoate is sourced from PubChem (CID 154714542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).