methyl (2R,3S)-3-methyl-5-oxo-2-[(E)-prop-1-enyl]heptanoate

C12H20O3 — CID 101229604

IUPACmethyl (2R,3S)-3-methyl-5-oxo-2-[(E)-prop-1-enyl]heptanoate
SMILESC/C=C/[C@H](C(=O)OC)[C@@H](C)CC(=O)CC
InChIInChI=1S/C12H20O3/c1-5-7-11(12(14)15-4)9(3)8-10(13)6-2/h5,7,9,11H,6,8H2,1-4H3/b7-5+/t9-,11-/m0/s1
InChIKeyINJXLMJIPDPIRE-JTAJDHSHSA-N
MW212.29 g/mol
LogP2.36
Rot. Bonds6

About methyl (2R,3S)-3-methyl-5-oxo-2-[(E)-prop-1-enyl]heptanoate

methyl (2R,3S)-3-methyl-5-oxo-2-[(E)-prop-1-enyl]heptanoate (PubChem CID 101229604) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl (2R,3S)-3-methyl-5-oxo-2-[(E)-prop-1-enyl]heptanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-methyl-5-oxo-2-[(E)-prop-1-enyl]heptanoate
PubChem CID101229604
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namemethyl (2R,3S)-3-methyl-5-oxo-2-[(E)-prop-1-enyl]heptanoate
SMILESC/C=C/[C@H](C(=O)OC)[C@@H](C)CC(=O)CC
InChIInChI=1S/C12H20O3/c1-5-7-11(12(14)15-4)9(3)8-10(13)6-2/h5,7,9,11H,6,8H2,1-4H3/b7-5+/t9-,11-/m0/s1
InChIKeyINJXLMJIPDPIRE-JTAJDHSHSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-methyloct-6-en-3-one
CID 91563956
methyl 2-ethylpent-3-enoate
CID 154241001
dimethyl 2-[(2S)-pent-3-en-2-yl]propanedioate
CID 71353603
5-hydroxy-6-methoxyheptan-3-one
CID 22372350
dimethyl 2-(3-oxopentyl)propanedioate
CID 13315609
methyl (E)-2-fluoropent-3-enoate
CID 134934364
ditert-butyl 2-(4-oxohexan-2-yl)propanedioate
CID 10686746
N,2,3-trimethyl-5-oxoheptanamide
CID 87683291
5-methylnonane-3,7-dione
CID 58421184
methyl (2S,3S)-3-hydroxy-2-[(Z)-prop-1-enyl]tridec-12-enoate
CID 134887141
ethyl 2-methylpent-3-enoate
CID 53428586
7-methoxy-2,6-dimethyl-4,7-dioxoheptanoic acid
CID 19860300

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-methyl-5-oxo-2-[(E)-prop-1-enyl]heptanoate?
The IUPAC name of methyl (2R,3S)-3-methyl-5-oxo-2-[(E)-prop-1-enyl]heptanoate (CID 101229604) is methyl (2R,3S)-3-methyl-5-oxo-2-[(E)-prop-1-enyl]heptanoate.
What is the SMILES notation for methyl (2R,3S)-3-methyl-5-oxo-2-[(E)-prop-1-enyl]heptanoate?
The canonical SMILES for methyl (2R,3S)-3-methyl-5-oxo-2-[(E)-prop-1-enyl]heptanoate is C/C=C/[C@H](C(=O)OC)[C@@H](C)CC(=O)CC.
What is the InChIKey of methyl (2R,3S)-3-methyl-5-oxo-2-[(E)-prop-1-enyl]heptanoate?
The InChIKey is INJXLMJIPDPIRE-JTAJDHSHSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-7-11(12(14)15-4)9(3)8-10(13)6-2/h5,7,9,11H,6,8H2,1-4H3/b7-5+/t9-,11-/m0/s1.
What are the key properties of methyl (2R,3S)-3-methyl-5-oxo-2-[(E)-prop-1-enyl]heptanoate?
methyl (2R,3S)-3-methyl-5-oxo-2-[(E)-prop-1-enyl]heptanoate has a molecular weight of 212.29 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-methyl-5-oxo-2-[(E)-prop-1-enyl]heptanoate is sourced from PubChem (CID 101229604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).