[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4R)-3,4,5-trimethylhexanoate

C17H30O4 — CID 123863633

IUPAC[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4R)-3,4,5-trimethylhexanoate
SMILESC=CCOC(=O)[C@@H](OC(=O)C[C@H](C)[C@H](C)C(C)C)C(C)C
InChIInChI=1S/C17H30O4/c1-8-9-20-17(19)16(12(4)5)21-15(18)10-13(6)14(7)11(2)3/h8,11-14,16H,1,9-10H2,2-7H3/t13-,14+,16-/m0/s1
InChIKeySTLAJPSLNKCUNL-LZWOXQAQSA-N
MW298.42 g/mol
LogP3.60
Rot. Bonds9

About [(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4R)-3,4,5-trimethylhexanoate

[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4R)-3,4,5-trimethylhexanoate (PubChem CID 123863633) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is [(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4R)-3,4,5-trimethylhexanoate.

Molecular Properties

Compound Name[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4R)-3,4,5-trimethylhexanoate
PubChem CID123863633
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4R)-3,4,5-trimethylhexanoate
SMILESC=CCOC(=O)[C@@H](OC(=O)C[C@H](C)[C@H](C)C(C)C)C(C)C
InChIInChI=1S/C17H30O4/c1-8-9-20-17(19)16(12(4)5)21-15(18)10-13(6)14(7)11(2)3/h8,11-14,16H,1,9-10H2,2-7H3/t13-,14+,16-/m0/s1
InChIKeySTLAJPSLNKCUNL-LZWOXQAQSA-N
XLogP3.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4R)-3,4,5-trimethylhexanoate with MolForge

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Related Compounds

2,11-Dimethyl-4,9-dioxo-3,10-dioxadodecandioic acid diallyl ester
CID 347515
[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4R)-4,5-dimethyl-3-tri(propan-2-yl)silyloxyhexanoate
CID 58901360
prop-2-enyl (3R,4R,6S)-3,4,5,6-tetramethyloxane-2-carboxylate
CID 60079118
Prop-2-enyl 5-methyl-2-oxohexanoate
CID 87067718
prop-2-enyl (3S,4R,6R)-3,4,5,6-tetramethyloxane-2-carboxylate
CID 91109873
prop-2-enyl (5R)-5-methyl-6-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]hexanoate
CID 157409922
2-[2-(2-Prop-2-enoyloxypropoxy)propoxy]propyl 4-methylhexanoate
CID 166750566
Hexyl 2-but-2-enoyloxy-3,5-dimethylhexanoate
CID 174214716
Prop-2-enyl 2-ethoxy-5-methylhexanoate
CID 174452495
Prop-2-enyl 2-ethoxy-4-methylpentanoate
CID 174791279
bis[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl] hexanedioate
CID 92276832
bis[(2R)-1-oxo-1-prop-2-enoxypropan-2-yl] hexanedioate
CID 92276833

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4R)-3,4,5-trimethylhexanoate?
The IUPAC name of [(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4R)-3,4,5-trimethylhexanoate (CID 123863633) is [(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4R)-3,4,5-trimethylhexanoate.
What is the SMILES notation for [(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4R)-3,4,5-trimethylhexanoate?
The canonical SMILES for [(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4R)-3,4,5-trimethylhexanoate is C=CCOC(=O)[C@@H](OC(=O)C[C@H](C)[C@H](C)C(C)C)C(C)C.
What is the InChIKey of [(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4R)-3,4,5-trimethylhexanoate?
The InChIKey is STLAJPSLNKCUNL-LZWOXQAQSA-N. The full InChI is InChI=1S/C17H30O4/c1-8-9-20-17(19)16(12(4)5)21-15(18)10-13(6)14(7)11(2)3/h8,11-14,16H,1,9-10H2,2-7H3/t13-,14+,16-/m0/s1.
What are the key properties of [(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4R)-3,4,5-trimethylhexanoate?
[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4R)-3,4,5-trimethylhexanoate has a molecular weight of 298.42 g/mol, XLogP of 3.60, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4R)-3,4,5-trimethylhexanoate is sourced from PubChem (CID 123863633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).