methyl (2S,3R)-2,3-dimethylpent-4-enoate

C8H14O2 — CID 13148875

IUPACmethyl (2S,3R)-2,3-dimethylpent-4-enoate
SMILESC=C[C@@H](C)[C@H](C)C(=O)OC
InChIInChI=1S/C8H14O2/c1-5-6(2)7(3)8(9)10-4/h5-7H,1H2,2-4H3/t6-,7+/m1/s1
InChIKeyVXHAQZIIELUMED-RQJHMYQMSA-N
MW142.20 g/mol
LogP1.62
Rot. Bonds3

About methyl (2S,3R)-2,3-dimethylpent-4-enoate

methyl (2S,3R)-2,3-dimethylpent-4-enoate (PubChem CID 13148875) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is methyl (2S,3R)-2,3-dimethylpent-4-enoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2,3-dimethylpent-4-enoate
PubChem CID13148875
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Namemethyl (2S,3R)-2,3-dimethylpent-4-enoate
SMILESC=C[C@@H](C)[C@H](C)C(=O)OC
InChIInChI=1S/C8H14O2/c1-5-6(2)7(3)8(9)10-4/h5-7H,1H2,2-4H3/t6-,7+/m1/s1
InChIKeyVXHAQZIIELUMED-RQJHMYQMSA-N
XLogP1.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-hydroxy-2-methylpent-4-enoate
CID 15936058
methyl 2-amino-3-methylpent-4-enoate
CID 15609996
methyl 2-ethenyl-3-methylpent-4-enoate
CID 143849017
ethyl 2,3-dimethylpent-4-enoate
CID 13254527
methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-4-enoate
CID 46918429
methyl 2,3,4-trimethyl-5-oxopentanoate
CID 20645031
methyl (2S,3S)-3-amino-2-methylbutanoate
CID 55285448
methyl (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 130664858
(2S,3S)-4-methoxy-2,3-dimethyl-4-oxobutanoic acid
CID 92983233
methyl 2-ethenyl-4-methylpentanoate
CID 143585264
3-amino-4,5-dimethylhepta-2,6-dienoic acid
CID 73150467
trimethyl (2S)-2-methylpent-4-ene-1,1,3-tricarboxylate
CID 132566153

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2,3-dimethylpent-4-enoate?
The IUPAC name of methyl (2S,3R)-2,3-dimethylpent-4-enoate (CID 13148875) is methyl (2S,3R)-2,3-dimethylpent-4-enoate.
What is the SMILES notation for methyl (2S,3R)-2,3-dimethylpent-4-enoate?
The canonical SMILES for methyl (2S,3R)-2,3-dimethylpent-4-enoate is C=C[C@@H](C)[C@H](C)C(=O)OC.
What is the InChIKey of methyl (2S,3R)-2,3-dimethylpent-4-enoate?
The InChIKey is VXHAQZIIELUMED-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H14O2/c1-5-6(2)7(3)8(9)10-4/h5-7H,1H2,2-4H3/t6-,7+/m1/s1.
What are the key properties of methyl (2S,3R)-2,3-dimethylpent-4-enoate?
methyl (2S,3R)-2,3-dimethylpent-4-enoate has a molecular weight of 142.20 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2,3-dimethylpent-4-enoate is sourced from PubChem (CID 13148875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).