methyl (2S,3R)-2,3-dihydroxy-2-methylpentanoate;methyl (E)-2-methylpent-2-enoate

C14H26O6 — CID 158072511

IUPACmethyl (2S,3R)-2,3-dihydroxy-2-methylpentanoate;methyl (E)-2-methylpent-2-enoate
SMILESCC/C=C(\C)C(=O)OC.CC[C@@H](O)[C@](C)(O)C(=O)OC
InChIInChI=1S/C7H14O4.C7H12O2/c1-4-5(8)7(2,10)6(9)11-3;1-4-5-6(2)7(8)9-3/h5,8,10H,4H2,1-3H3;5H,4H2,1-3H3/b;6-5+/t5-,7+;/m1./s1
InChIKeyFLZHUPYYUNBMQY-IJBOBKMKSA-N
MW290.36 g/mol
LogP1.20
Rot. Bonds5

About methyl (2S,3R)-2,3-dihydroxy-2-methylpentanoate;methyl (E)-2-methylpent-2-enoate

methyl (2S,3R)-2,3-dihydroxy-2-methylpentanoate;methyl (E)-2-methylpent-2-enoate (PubChem CID 158072511) has the molecular formula C14H26O6 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl (2S,3R)-2,3-dihydroxy-2-methylpentanoate;methyl (E)-2-methylpent-2-enoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2,3-dihydroxy-2-methylpentanoate;methyl (E)-2-methylpent-2-enoate
PubChem CID158072511
Molecular FormulaC14H26O6
Molecular Weight290.36 g/mol
Exact Mass290.17
IUPAC Namemethyl (2S,3R)-2,3-dihydroxy-2-methylpentanoate;methyl (E)-2-methylpent-2-enoate
SMILESCC/C=C(\C)C(=O)OC.CC[C@@H](O)[C@](C)(O)C(=O)OC
InChIInChI=1S/C7H14O4.C7H12O2/c1-4-5(8)7(2,10)6(9)11-3;1-4-5-6(2)7(8)9-3/h5,8,10H,4H2,1-3H3;5H,4H2,1-3H3/b;6-5+/t5-,7+;/m1./s1
InChIKeyFLZHUPYYUNBMQY-IJBOBKMKSA-N
XLogP1.20
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(E)-4-hydroxy-2-methoxycarbonylbut-2-enyl] (2R,3R)-2-ethyl-2,3-dihydroxybutanoate
CID 162648113
Siegesbeckin G
CID 171121108
(2S,4R)-6-methoxycarbonyl-4-methyl-2,3,4,7-tetrahydrooxepine-2-carboxylic acid
CID 131357578
propan-2-yl 2-[(E)-hex-2-enoxy]-3-hydroxy-4-methylpentanoate
CID 134896289
2,3-Dihydroxypropanoyl 2-ethylhex-2-enoate
CID 141004059
3-Methylbut-2-enoyl 2-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentanoate
CID 141260257
2,3-Dihydroxypropanoyl 2-methylhex-2-enoate
CID 141429719
2-Methylprop-2-enoyl 2-hydroxy-2-(hydroxymethyl)pentanoate
CID 142723454
CID 145747031
CID 145747031
2,2-dimethylpentan-3-one;methyl (2S,3R)-2,3-dihydroxy-2-methylpentanoate;methyl (E)-2-methylpent-2-enoate
CID 158321310
methane;methyl 3-ethyl-2-methyloxirane-2-carboxylate;methyl (E)-2-methylpent-2-enoate
CID 162151555
3-(2-Hydroxypropoxycarbonyl)-4-methoxyhex-2-enoic acid
CID 173302620

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2,3-dihydroxy-2-methylpentanoate;methyl (E)-2-methylpent-2-enoate?
The IUPAC name of methyl (2S,3R)-2,3-dihydroxy-2-methylpentanoate;methyl (E)-2-methylpent-2-enoate (CID 158072511) is methyl (2S,3R)-2,3-dihydroxy-2-methylpentanoate;methyl (E)-2-methylpent-2-enoate.
What is the SMILES notation for methyl (2S,3R)-2,3-dihydroxy-2-methylpentanoate;methyl (E)-2-methylpent-2-enoate?
The canonical SMILES for methyl (2S,3R)-2,3-dihydroxy-2-methylpentanoate;methyl (E)-2-methylpent-2-enoate is CC/C=C(\C)C(=O)OC.CC[C@@H](O)[C@](C)(O)C(=O)OC.
What is the InChIKey of methyl (2S,3R)-2,3-dihydroxy-2-methylpentanoate;methyl (E)-2-methylpent-2-enoate?
The InChIKey is FLZHUPYYUNBMQY-IJBOBKMKSA-N. The full InChI is InChI=1S/C7H14O4.C7H12O2/c1-4-5(8)7(2,10)6(9)11-3;1-4-5-6(2)7(8)9-3/h5,8,10H,4H2,1-3H3;5H,4H2,1-3H3/b;6-5+/t5-,7+;/m1./s1.
What are the key properties of methyl (2S,3R)-2,3-dihydroxy-2-methylpentanoate;methyl (E)-2-methylpent-2-enoate?
methyl (2S,3R)-2,3-dihydroxy-2-methylpentanoate;methyl (E)-2-methylpent-2-enoate has a molecular weight of 290.36 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2,3-dihydroxy-2-methylpentanoate;methyl (E)-2-methylpent-2-enoate is sourced from PubChem (CID 158072511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).