ethyl 2-ethenyl-3-hydroxy-5-methoxy-3-methylpentanoate

C11H20O4 — CID 13247332

IUPACethyl 2-ethenyl-3-hydroxy-5-methoxy-3-methylpentanoate
SMILESC=CC(C(=O)OCC)C(C)(O)CCOC
InChIInChI=1S/C11H20O4/c1-5-9(10(12)15-6-2)11(3,13)7-8-14-4/h5,9,13H,1,6-8H2,2-4H3
InChIKeyOZELMMKLCUFLOE-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.14
Rot. Bonds7

About ethyl 2-ethenyl-3-hydroxy-5-methoxy-3-methylpentanoate

ethyl 2-ethenyl-3-hydroxy-5-methoxy-3-methylpentanoate (PubChem CID 13247332) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is ethyl 2-ethenyl-3-hydroxy-5-methoxy-3-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-ethenyl-3-hydroxy-5-methoxy-3-methylpentanoate
PubChem CID13247332
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Nameethyl 2-ethenyl-3-hydroxy-5-methoxy-3-methylpentanoate
SMILESC=CC(C(=O)OCC)C(C)(O)CCOC
InChIInChI=1S/C11H20O4/c1-5-9(10(12)15-6-2)11(3,13)7-8-14-4/h5,9,13H,1,6-8H2,2-4H3
InChIKeyOZELMMKLCUFLOE-UHFFFAOYSA-N
XLogP1.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-hydroxy-5-methoxy-3-methylpentanoate
CID 62393447
tert-butyl 3-hydroxy-5-methoxy-2,3-dimethylpentanoate
CID 66337989
ethyl 2-formyl-3,3-dimethylbutanoate
CID 90419513
ethyl 2,2-difluoro-4-methoxybutanoate
CID 154655517
ethyl 2-[2-methoxyethyl(prop-2-enyl)carbamoyl]-3,3-dimethylbutanoate
CID 103339953
ethyl 2-fluoro-3-hydroxy-3-methylhexanoate
CID 79366281
2-methoxyethyl butanoate;tris(prop-1-ene)
CID 173481556
ethyl 2-(2-methoxyethylamino)-3,3-dimethylbutanoate
CID 62540120
N-(2-hydroxy-4-methoxy-2-methylbutyl)butanamide
CID 103712321
ethyl 2,3-dimethylpent-4-enoate
CID 13254527
butane;diethyl 2-prop-2-enylpropanedioate
CID 129080422
ethyl (2R)-2-tert-butylpent-4-enoate
CID 98010160

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethenyl-3-hydroxy-5-methoxy-3-methylpentanoate?
The IUPAC name of ethyl 2-ethenyl-3-hydroxy-5-methoxy-3-methylpentanoate (CID 13247332) is ethyl 2-ethenyl-3-hydroxy-5-methoxy-3-methylpentanoate.
What is the SMILES notation for ethyl 2-ethenyl-3-hydroxy-5-methoxy-3-methylpentanoate?
The canonical SMILES for ethyl 2-ethenyl-3-hydroxy-5-methoxy-3-methylpentanoate is C=CC(C(=O)OCC)C(C)(O)CCOC.
What is the InChIKey of ethyl 2-ethenyl-3-hydroxy-5-methoxy-3-methylpentanoate?
The InChIKey is OZELMMKLCUFLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-5-9(10(12)15-6-2)11(3,13)7-8-14-4/h5,9,13H,1,6-8H2,2-4H3.
What are the key properties of ethyl 2-ethenyl-3-hydroxy-5-methoxy-3-methylpentanoate?
ethyl 2-ethenyl-3-hydroxy-5-methoxy-3-methylpentanoate has a molecular weight of 216.28 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethenyl-3-hydroxy-5-methoxy-3-methylpentanoate is sourced from PubChem (CID 13247332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).