methyl (2S,3S)-2-ethenyl-3-hydroxy-4-methylpentanoate

C9H16O3 — CID 139242163

IUPACmethyl (2S,3S)-2-ethenyl-3-hydroxy-4-methylpentanoate
SMILESC=C[C@H](C(=O)OC)[C@@H](O)C(C)C
InChIInChI=1S/C9H16O3/c1-5-7(9(11)12-4)8(10)6(2)3/h5-8,10H,1H2,2-4H3/t7-,8-/m0/s1
InChIKeyUKXVCBHSTSUGPK-YUMQZZPRSA-N
MW172.22 g/mol
LogP0.98
Rot. Bonds4

About methyl (2S,3S)-2-ethenyl-3-hydroxy-4-methylpentanoate

methyl (2S,3S)-2-ethenyl-3-hydroxy-4-methylpentanoate (PubChem CID 139242163) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is methyl (2S,3S)-2-ethenyl-3-hydroxy-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-ethenyl-3-hydroxy-4-methylpentanoate
PubChem CID139242163
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namemethyl (2S,3S)-2-ethenyl-3-hydroxy-4-methylpentanoate
SMILESC=C[C@H](C(=O)OC)[C@@H](O)C(C)C
InChIInChI=1S/C9H16O3/c1-5-7(9(11)12-4)8(10)6(2)3/h5-8,10H,1H2,2-4H3/t7-,8-/m0/s1
InChIKeyUKXVCBHSTSUGPK-YUMQZZPRSA-N
XLogP0.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl (3R,5Z)-3-hydroxy-5-octenoate
CID 101998819
4-Pentenoic acid, 2-[(1S)-1-hydroxyethyl]-, ethyl ester, (2S)-
CID 10241258
Methyl (3R)-3-hydroxy-5-hexenoate
CID 14110569
Ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-5,6,6-trimethylhepta-3,4-dienoate
CID 10989694
Ethyl 2-[1-(3-hydroxypropoxy)ethyl]-4-pentenoate
CID 14915897
Methyl (2r,3s)-2,3-dimethyl-3-ethyl-2-(1(s)-hydroxyethyl)-4-pentenoate
CID 177255964
t-Butyl (3r)-3-hydroxyl-5-hexenoate
CID 11171417
ethyl (3R)-3-hydroxyhex-5-enoate
CID 14110567
3-Hydroxy-2-methylhept-6-enoic acid
CID 14924162
Ethyl 2-ethyl-3-hydroxypent-4-enoate
CID 18539688
Ethyl 4-ethyl-3-hydroxyhept-6-enoate
CID 86646120
4-Ethyl-3-hydroxyhept-6-enoic acid
CID 86646121

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-ethenyl-3-hydroxy-4-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-ethenyl-3-hydroxy-4-methylpentanoate (CID 139242163) is methyl (2S,3S)-2-ethenyl-3-hydroxy-4-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-ethenyl-3-hydroxy-4-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-ethenyl-3-hydroxy-4-methylpentanoate is C=C[C@H](C(=O)OC)[C@@H](O)C(C)C.
What is the InChIKey of methyl (2S,3S)-2-ethenyl-3-hydroxy-4-methylpentanoate?
The InChIKey is UKXVCBHSTSUGPK-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H16O3/c1-5-7(9(11)12-4)8(10)6(2)3/h5-8,10H,1H2,2-4H3/t7-,8-/m0/s1.
What are the key properties of methyl (2S,3S)-2-ethenyl-3-hydroxy-4-methylpentanoate?
methyl (2S,3S)-2-ethenyl-3-hydroxy-4-methylpentanoate has a molecular weight of 172.22 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-ethenyl-3-hydroxy-4-methylpentanoate is sourced from PubChem (CID 139242163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).