methyl (3S)-3,4-dihydroxy-2-methylidenebutanoate

C6H10O4 — CID 131005142

IUPACmethyl (3S)-3,4-dihydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OC)[C@H](O)CO
InChIInChI=1S/C6H10O4/c1-4(5(8)3-7)6(9)10-2/h5,7-8H,1,3H2,2H3/t5-/m1/s1
InChIKeyOAVZGKBBHXFFGL-RXMQYKEDSA-N
MW146.14 g/mol
LogP-0.93
Rot. Bonds3

About methyl (3S)-3,4-dihydroxy-2-methylidenebutanoate

methyl (3S)-3,4-dihydroxy-2-methylidenebutanoate (PubChem CID 131005142) has the molecular formula C6H10O4 and a molecular weight of 146.14 g/mol. Its IUPAC name is methyl (3S)-3,4-dihydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Namemethyl (3S)-3,4-dihydroxy-2-methylidenebutanoate
PubChem CID131005142
Molecular FormulaC6H10O4
Molecular Weight146.14 g/mol
Exact Mass146.06
IUPAC Namemethyl (3S)-3,4-dihydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OC)[C@H](O)CO
InChIInChI=1S/C6H10O4/c1-4(5(8)3-7)6(9)10-2/h5,7-8H,1,3H2,2H3/t5-/m1/s1
InChIKeyOAVZGKBBHXFFGL-RXMQYKEDSA-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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Related Compounds

Tulipalin B
CID 162351
(+-)-Tulipaline B (compound 6)
CID 5318286
3,4-Dihydroxy-2-methylidenebutanoic acid
CID 14312131
(4R)-Dihydro-4-hydroxy-3-methylene-2(3H)-furanone
CID 10103141
Methyl 3-hydroxy-2-methylen-butanoat
CID 5080248
Butanoic acid, 3-hydroxy-2-methylene-, ethyl ester
CID 10855587
Methyl 3,4,5-trihydroxy-2-methylidenepentanoate
CID 52948236
methyl 2-[(1R)-1-hydroxyethyl]acrylate
CID 11147730
1-Ethyl 4-methyl 2-hydroxy-3-methylenesuccinate
CID 13651873
2-Hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]but-3-enoic acid
CID 10987310
Dimethyl 2-Hydroxy-3-methylenesuccinate
CID 11030316
2-Methylidenebutanedioic acid;propane-1,2-diol
CID 87830056

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3,4-dihydroxy-2-methylidenebutanoate?
The IUPAC name of methyl (3S)-3,4-dihydroxy-2-methylidenebutanoate (CID 131005142) is methyl (3S)-3,4-dihydroxy-2-methylidenebutanoate.
What is the SMILES notation for methyl (3S)-3,4-dihydroxy-2-methylidenebutanoate?
The canonical SMILES for methyl (3S)-3,4-dihydroxy-2-methylidenebutanoate is C=C(C(=O)OC)[C@H](O)CO.
What is the InChIKey of methyl (3S)-3,4-dihydroxy-2-methylidenebutanoate?
The InChIKey is OAVZGKBBHXFFGL-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H10O4/c1-4(5(8)3-7)6(9)10-2/h5,7-8H,1,3H2,2H3/t5-/m1/s1.
What are the key properties of methyl (3S)-3,4-dihydroxy-2-methylidenebutanoate?
methyl (3S)-3,4-dihydroxy-2-methylidenebutanoate 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 (3S)-3,4-dihydroxy-2-methylidenebutanoate is sourced from PubChem (CID 131005142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).