propan-2-yl (3R,4S)-3-methyl-2-oxo-4-(phenylmethoxymethyl)hex-5-enoate

C18H24O4 — CID 25229028

IUPACpropan-2-yl (3R,4S)-3-methyl-2-oxo-4-(phenylmethoxymethyl)hex-5-enoate
SMILESC=C[C@H](COCc1ccccc1)[C@@H](C)C(=O)C(=O)OC(C)C
InChIInChI=1S/C18H24O4/c1-5-16(12-21-11-15-9-7-6-8-10-15)14(4)17(19)18(20)22-13(2)3/h5-10,13-14,16H,1,11-12H2,2-4H3/t14-,16-/m1/s1
InChIKeyFEIAMGJHBKACHL-GDBMZVCRSA-N
MW304.39 g/mol
LogP3.16
Rot. Bonds9

About propan-2-yl (3R,4S)-3-methyl-2-oxo-4-(phenylmethoxymethyl)hex-5-enoate

propan-2-yl (3R,4S)-3-methyl-2-oxo-4-(phenylmethoxymethyl)hex-5-enoate (PubChem CID 25229028) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is propan-2-yl (3R,4S)-3-methyl-2-oxo-4-(phenylmethoxymethyl)hex-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (3R,4S)-3-methyl-2-oxo-4-(phenylmethoxymethyl)hex-5-enoate
PubChem CID25229028
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Namepropan-2-yl (3R,4S)-3-methyl-2-oxo-4-(phenylmethoxymethyl)hex-5-enoate
SMILESC=C[C@H](COCc1ccccc1)[C@@H](C)C(=O)C(=O)OC(C)C
InChIInChI=1S/C18H24O4/c1-5-16(12-21-11-15-9-7-6-8-10-15)14(4)17(19)18(20)22-13(2)3/h5-10,13-14,16H,1,11-12H2,2-4H3/t14-,16-/m1/s1
InChIKeyFEIAMGJHBKACHL-GDBMZVCRSA-N
XLogP3.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-phenyl-3-(phenylmethoxymethyl)pent-4-enoic acid
CID 10880992
3-(phenylmethoxymethyl)-2-propylpent-4-enal
CID 86086944
propan-2-yl (3S,4R)-4-ethenyl-3-methyl-2-oxoheptanoate
CID 101004444
2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536
(2R,3R)-2-ethenyl-4-phenylmethoxybutane-1,3-diol
CID 13112316
methyl (4R,5R)-2-diazo-4-[(4-methoxyphenyl)methoxy]-3-oxo-5-(phenylmethoxymethyl)hept-6-enoate
CID 135415159
(2R)-2-phenyl-2-[[(2S,3S)-3-(phenylmethoxymethyl)pent-4-en-2-yl]amino]ethanol
CID 46868747
prop-2-enyl 2-hydroxy-3-phenylmethoxypropanoate
CID 67804121
(2S,3R,4S)-4-benzyl-2-phenylmethoxyhex-5-en-3-ol
CID 121344680
[(2R)-2-[(1R)-1-methoxy-2-prop-2-enoxyethyl]but-3-enoxy]methylbenzene
CID 102578151
(3-hydroxy-4-methyl-1-phenylmethoxyhex-5-en-2-yl)carbamic acid
CID 67134578
4-methyl-6-phenylmethoxyhex-1-en-3-one
CID 175450256

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3R,4S)-3-methyl-2-oxo-4-(phenylmethoxymethyl)hex-5-enoate?
The IUPAC name of propan-2-yl (3R,4S)-3-methyl-2-oxo-4-(phenylmethoxymethyl)hex-5-enoate (CID 25229028) is propan-2-yl (3R,4S)-3-methyl-2-oxo-4-(phenylmethoxymethyl)hex-5-enoate.
What is the SMILES notation for propan-2-yl (3R,4S)-3-methyl-2-oxo-4-(phenylmethoxymethyl)hex-5-enoate?
The canonical SMILES for propan-2-yl (3R,4S)-3-methyl-2-oxo-4-(phenylmethoxymethyl)hex-5-enoate is C=C[C@H](COCc1ccccc1)[C@@H](C)C(=O)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (3R,4S)-3-methyl-2-oxo-4-(phenylmethoxymethyl)hex-5-enoate?
The InChIKey is FEIAMGJHBKACHL-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H24O4/c1-5-16(12-21-11-15-9-7-6-8-10-15)14(4)17(19)18(20)22-13(2)3/h5-10,13-14,16H,1,11-12H2,2-4H3/t14-,16-/m1/s1.
What are the key properties of propan-2-yl (3R,4S)-3-methyl-2-oxo-4-(phenylmethoxymethyl)hex-5-enoate?
propan-2-yl (3R,4S)-3-methyl-2-oxo-4-(phenylmethoxymethyl)hex-5-enoate has a molecular weight of 304.39 g/mol, XLogP of 3.16, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3R,4S)-3-methyl-2-oxo-4-(phenylmethoxymethyl)hex-5-enoate is sourced from PubChem (CID 25229028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).