methyl (E,4S)-4,5-dihydroxypent-2-enoate

C6H10O4 — CID 10920646

IUPACmethyl (E,4S)-4,5-dihydroxypent-2-enoate
SMILESCOC(=O)/C=C/[C@H](O)CO
InChIInChI=1S/C6H10O4/c1-10-6(9)3-2-5(8)4-7/h2-3,5,7-8H,4H2,1H3/b3-2+/t5-/m0/s1
InChIKeyNEIOXAVHFBRGFA-HRJJCQLASA-N
MW146.14 g/mol
LogP-0.93
Rot. Bonds3

About methyl (E,4S)-4,5-dihydroxypent-2-enoate

methyl (E,4S)-4,5-dihydroxypent-2-enoate (PubChem CID 10920646) has the molecular formula C6H10O4 and a molecular weight of 146.14 g/mol. Its IUPAC name is methyl (E,4S)-4,5-dihydroxypent-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-4,5-dihydroxypent-2-enoate
PubChem CID10920646
Molecular FormulaC6H10O4
Molecular Weight146.14 g/mol
Exact Mass146.06
IUPAC Namemethyl (E,4S)-4,5-dihydroxypent-2-enoate
SMILESCOC(=O)/C=C/[C@H](O)CO
InChIInChI=1S/C6H10O4/c1-10-6(9)3-2-5(8)4-7/h2-3,5,7-8H,4H2,1H3/b3-2+/t5-/m0/s1
InChIKeyNEIOXAVHFBRGFA-HRJJCQLASA-N
XLogP-0.93
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E,4S)-4,5-dihydroxypent-2-enoate?
The IUPAC name of methyl (E,4S)-4,5-dihydroxypent-2-enoate (CID 10920646) is methyl (E,4S)-4,5-dihydroxypent-2-enoate.
What is the SMILES notation for methyl (E,4S)-4,5-dihydroxypent-2-enoate?
The canonical SMILES for methyl (E,4S)-4,5-dihydroxypent-2-enoate is COC(=O)/C=C/[C@H](O)CO.
What is the InChIKey of methyl (E,4S)-4,5-dihydroxypent-2-enoate?
The InChIKey is NEIOXAVHFBRGFA-HRJJCQLASA-N. The full InChI is InChI=1S/C6H10O4/c1-10-6(9)3-2-5(8)4-7/h2-3,5,7-8H,4H2,1H3/b3-2+/t5-/m0/s1.
What are the key properties of methyl (E,4S)-4,5-dihydroxypent-2-enoate?
methyl (E,4S)-4,5-dihydroxypent-2-enoate has a molecular weight of 146.14 g/mol, XLogP of -0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S)-4,5-dihydroxypent-2-enoate is sourced from PubChem (CID 10920646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).