methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]pent-4-enoate

C10H18O4 — CID 101412857

IUPACmethyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]pent-4-enoate
SMILESC=CC[C@](O)(C(=O)OC)[C@@H](O)C(C)C
InChIInChI=1S/C10H18O4/c1-5-6-10(13,9(12)14-4)8(11)7(2)3/h5,7-8,11,13H,1,6H2,2-4H3/t8-,10+/m0/s1
InChIKeyNNUKQKWSMTUXBQ-WCBMZHEXSA-N
MW202.25 g/mol
LogP0.48
Rot. Bonds5

About methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]pent-4-enoate

methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]pent-4-enoate (PubChem CID 101412857) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]pent-4-enoate
PubChem CID101412857
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Namemethyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]pent-4-enoate
SMILESC=CC[C@](O)(C(=O)OC)[C@@H](O)C(C)C
InChIInChI=1S/C10H18O4/c1-5-6-10(13,9(12)14-4)8(11)7(2)3/h5,7-8,11,13H,1,6H2,2-4H3/t8-,10+/m0/s1
InChIKeyNNUKQKWSMTUXBQ-WCBMZHEXSA-N
XLogP0.48
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-3-phenylpropyl]pent-4-enoate
CID 101412852
methyl 2-hydroxy-2-(1-hydroxyethyl)pentanoate
CID 123296265
tetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate
CID 11349994
methyl 2-(hydroxymethyl)-2-methylpent-4-enoate
CID 18728417
methyl 2-ethyl-2-methylpent-4-enoate
CID 14714437
methyl (2S)-2-amino-2-methylpent-4-enoate
CID 10261200
methyl 2-methyl-2-(1,2,2-trifluoroethyl)pent-4-enoate
CID 138473241
dimethyl 2-(2-oxopropyl)-2-prop-2-enylpropanedioate
CID 46895391
methyl (2R)-2-amino-2-(sulfanylmethyl)pent-4-enoate
CID 134988201
dimethyl 2-[(E)-but-2-enyl]-2-prop-2-enylpropanedioate
CID 10609285
dimethyl 2-hydroxy-2-propan-2-ylbutanedioate
CID 3016407
2,3-dihydroxy-2-prop-2-enylbutanediamide
CID 140977246

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]pent-4-enoate?
The IUPAC name of methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]pent-4-enoate (CID 101412857) is methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]pent-4-enoate.
What is the SMILES notation for methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]pent-4-enoate?
The canonical SMILES for methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]pent-4-enoate is C=CC[C@](O)(C(=O)OC)[C@@H](O)C(C)C.
What is the InChIKey of methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]pent-4-enoate?
The InChIKey is NNUKQKWSMTUXBQ-WCBMZHEXSA-N. The full InChI is InChI=1S/C10H18O4/c1-5-6-10(13,9(12)14-4)8(11)7(2)3/h5,7-8,11,13H,1,6H2,2-4H3/t8-,10+/m0/s1.
What are the key properties of methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]pent-4-enoate?
methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]pent-4-enoate has a molecular weight of 202.25 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]pent-4-enoate is sourced from PubChem (CID 101412857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).