propan-2-yl (3S,4R)-4-ethenyl-3-methyl-2-oxoheptanoate

C13H22O3 — CID 101004444

IUPACpropan-2-yl (3S,4R)-4-ethenyl-3-methyl-2-oxoheptanoate
SMILESC=C[C@@H](CCC)[C@H](C)C(=O)C(=O)OC(C)C
InChIInChI=1S/C13H22O3/c1-6-8-11(7-2)10(5)12(14)13(15)16-9(3)4/h7,9-11H,2,6,8H2,1,3-5H3/t10-,11-/m0/s1
InChIKeyUAEMJMXPGJQJRC-QWRGUYRKSA-N
MW226.32 g/mol
LogP2.75
Rot. Bonds7

About propan-2-yl (3S,4R)-4-ethenyl-3-methyl-2-oxoheptanoate

propan-2-yl (3S,4R)-4-ethenyl-3-methyl-2-oxoheptanoate (PubChem CID 101004444) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is propan-2-yl (3S,4R)-4-ethenyl-3-methyl-2-oxoheptanoate.

Molecular Properties

Compound Namepropan-2-yl (3S,4R)-4-ethenyl-3-methyl-2-oxoheptanoate
PubChem CID101004444
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namepropan-2-yl (3S,4R)-4-ethenyl-3-methyl-2-oxoheptanoate
SMILESC=C[C@@H](CCC)[C@H](C)C(=O)C(=O)OC(C)C
InChIInChI=1S/C13H22O3/c1-6-8-11(7-2)10(5)12(14)13(15)16-9(3)4/h7,9-11H,2,6,8H2,1,3-5H3/t10-,11-/m0/s1
InChIKeyUAEMJMXPGJQJRC-QWRGUYRKSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (3S,4S)-4-ethenyl-2-oxo-3-propylheptanoate
CID 102021709
(2R,3S)-3-ethenyl-2-methylhexanoic acid
CID 101105350
propan-2-yl (3R,4S)-3-methyl-2-oxo-4-(phenylmethoxymethyl)hex-5-enoate
CID 25229028
dimethyl 2-[(3R)-hex-1-en-3-yl]propanedioate
CID 12989961
(2R,3R)-2-bromo-3-ethenylhexanoic acid
CID 5324950
(2S,3R)-3-ethenyl-2-methyl-N-phenylhexanamide
CID 14175926
ethyl (2R,3R)-3-hydroxy-2-methylpent-4-enoate;propan-2-yl (2R,3R)-3-hydroxy-2-methylpent-4-enoate
CID 158770655
propan-2-yl (2R,3S)-3-ethenyl-2-hydroxy-2-prop-1-en-2-ylhexanoate
CID 102250136
propan-2-yl (2S,3R)-3-ethenyl-2-hydroxy-2-prop-1-en-2-ylhexanoate
CID 102250137
carbonic acid;3-methylhex-1-ene
CID 161181273
(2R,3S)-3-ethenyl-2-prop-1-en-2-ylhexanoic acid
CID 11041368
S-pentan-2-yl prop-2-enethioate
CID 155664170

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S,4R)-4-ethenyl-3-methyl-2-oxoheptanoate?
The IUPAC name of propan-2-yl (3S,4R)-4-ethenyl-3-methyl-2-oxoheptanoate (CID 101004444) is propan-2-yl (3S,4R)-4-ethenyl-3-methyl-2-oxoheptanoate.
What is the SMILES notation for propan-2-yl (3S,4R)-4-ethenyl-3-methyl-2-oxoheptanoate?
The canonical SMILES for propan-2-yl (3S,4R)-4-ethenyl-3-methyl-2-oxoheptanoate is C=C[C@@H](CCC)[C@H](C)C(=O)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (3S,4R)-4-ethenyl-3-methyl-2-oxoheptanoate?
The InChIKey is UAEMJMXPGJQJRC-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H22O3/c1-6-8-11(7-2)10(5)12(14)13(15)16-9(3)4/h7,9-11H,2,6,8H2,1,3-5H3/t10-,11-/m0/s1.
What are the key properties of propan-2-yl (3S,4R)-4-ethenyl-3-methyl-2-oxoheptanoate?
propan-2-yl (3S,4R)-4-ethenyl-3-methyl-2-oxoheptanoate has a molecular weight of 226.32 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S,4R)-4-ethenyl-3-methyl-2-oxoheptanoate is sourced from PubChem (CID 101004444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).