ethyl (2R,3R)-3-hydroxy-2-methylpent-4-enoate;propan-2-yl (2R,3R)-3-hydroxy-2-methylpent-4-enoate

C17H30O6 — CID 158770655

IUPACethyl (2R,3R)-3-hydroxy-2-methylpent-4-enoate;propan-2-yl (2R,3R)-3-hydroxy-2-methylpent-4-enoate
SMILESC=C[C@@H](O)[C@@H](C)C(=O)OC(C)C.C=C[C@@H](O)[C@@H](C)C(=O)OCC
InChIInChI=1S/C9H16O3.C8H14O3/c1-5-8(10)7(4)9(11)12-6(2)3;1-4-7(9)6(3)8(10)11-5-2/h5-8,10H,1H2,2-4H3;4,6-7,9H,1,5H2,2-3H3/t7-,8-;6-,7-/m11/s1
InChIKeyIPUYLZZEUWEGSB-VPZONHJHSA-N
MW330.42 g/mol
LogP1.85
Rot. Bonds8

About ethyl (2R,3R)-3-hydroxy-2-methylpent-4-enoate;propan-2-yl (2R,3R)-3-hydroxy-2-methylpent-4-enoate

ethyl (2R,3R)-3-hydroxy-2-methylpent-4-enoate;propan-2-yl (2R,3R)-3-hydroxy-2-methylpent-4-enoate (PubChem CID 158770655) has the molecular formula C17H30O6 and a molecular weight of 330.42 g/mol. Its IUPAC name is ethyl (2R,3R)-3-hydroxy-2-methylpent-4-enoate;propan-2-yl (2R,3R)-3-hydroxy-2-methylpent-4-enoate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-hydroxy-2-methylpent-4-enoate;propan-2-yl (2R,3R)-3-hydroxy-2-methylpent-4-enoate
PubChem CID158770655
Molecular FormulaC17H30O6
Molecular Weight330.42 g/mol
Exact Mass330.20
IUPAC Nameethyl (2R,3R)-3-hydroxy-2-methylpent-4-enoate;propan-2-yl (2R,3R)-3-hydroxy-2-methylpent-4-enoate
SMILESC=C[C@@H](O)[C@@H](C)C(=O)OC(C)C.C=C[C@@H](O)[C@@H](C)C(=O)OCC
InChIInChI=1S/C9H16O3.C8H14O3/c1-5-8(10)7(4)9(11)12-6(2)3;1-4-7(9)6(3)8(10)11-5-2/h5-8,10H,1H2,2-4H3;4,6-7,9H,1,5H2,2-3H3/t7-,8-;6-,7-/m11/s1
InChIKeyIPUYLZZEUWEGSB-VPZONHJHSA-N
XLogP1.85
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (2R,3R)-3-hydroxy-2-methylpent-4-enoate;propan-2-yl (2R,3R)-3-hydroxy-2-methylpent-4-enoate with MolForge

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Related Compounds

ethyl 2,3-dimethylpent-4-enoate
CID 13254527
propan-2-yl (2R,3R)-2-amino-3-hydroxypent-4-enoate
CID 11644004
ethyl (2R,3S)-3-hydroxy-2-propylpent-4-enoate
CID 93481404
ethyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 642623
methyl 3-hydroxy-2-methylpent-4-enoate
CID 15936058
propan-2-yl (2R)-2-ethylbut-3-enoate
CID 101242272
diethyl (2S,3S)-2-hydroxy-3-methylbutanedioate
CID 2192559
diethyl (2S,3R)-2-hydroxy-3-methylbutanedioate
CID 2192560
propan-2-yl (2R)-3-amino-2-methylbutanoate
CID 154999103
ethyl (2S,3S)-3-hydroxy-2-methylpentanoate
CID 11051949
ethyl 3-hydroxy-2,4-dimethylpentanoate
CID 13235184
ethyl (2R,3S)-3-hydroxy-2-methyl-4-oxopentanoate
CID 58991559

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-hydroxy-2-methylpent-4-enoate;propan-2-yl (2R,3R)-3-hydroxy-2-methylpent-4-enoate?
The IUPAC name of ethyl (2R,3R)-3-hydroxy-2-methylpent-4-enoate;propan-2-yl (2R,3R)-3-hydroxy-2-methylpent-4-enoate (CID 158770655) is ethyl (2R,3R)-3-hydroxy-2-methylpent-4-enoate;propan-2-yl (2R,3R)-3-hydroxy-2-methylpent-4-enoate.
What is the SMILES notation for ethyl (2R,3R)-3-hydroxy-2-methylpent-4-enoate;propan-2-yl (2R,3R)-3-hydroxy-2-methylpent-4-enoate?
The canonical SMILES for ethyl (2R,3R)-3-hydroxy-2-methylpent-4-enoate;propan-2-yl (2R,3R)-3-hydroxy-2-methylpent-4-enoate is C=C[C@@H](O)[C@@H](C)C(=O)OC(C)C.C=C[C@@H](O)[C@@H](C)C(=O)OCC.
What is the InChIKey of ethyl (2R,3R)-3-hydroxy-2-methylpent-4-enoate;propan-2-yl (2R,3R)-3-hydroxy-2-methylpent-4-enoate?
The InChIKey is IPUYLZZEUWEGSB-VPZONHJHSA-N. The full InChI is InChI=1S/C9H16O3.C8H14O3/c1-5-8(10)7(4)9(11)12-6(2)3;1-4-7(9)6(3)8(10)11-5-2/h5-8,10H,1H2,2-4H3;4,6-7,9H,1,5H2,2-3H3/t7-,8-;6-,7-/m11/s1.
What are the key properties of ethyl (2R,3R)-3-hydroxy-2-methylpent-4-enoate;propan-2-yl (2R,3R)-3-hydroxy-2-methylpent-4-enoate?
ethyl (2R,3R)-3-hydroxy-2-methylpent-4-enoate;propan-2-yl (2R,3R)-3-hydroxy-2-methylpent-4-enoate has a molecular weight of 330.42 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-hydroxy-2-methylpent-4-enoate;propan-2-yl (2R,3R)-3-hydroxy-2-methylpent-4-enoate is sourced from PubChem (CID 158770655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).