methyl 2-[(3R,5S)-5-butyl-2-oxooxolan-3-yl]prop-2-enoate

C12H18O4 — CID 156582845

IUPACmethyl 2-[(3R,5S)-5-butyl-2-oxooxolan-3-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@H]1C[C@H](CCCC)OC1=O
InChIInChI=1S/C12H18O4/c1-4-5-6-9-7-10(12(14)16-9)8(2)11(13)15-3/h9-10H,2,4-7H2,1,3H3/t9-,10+/m0/s1
InChIKeyGKFCDDUGEXFUCY-VHSXEESVSA-N
MW226.27 g/mol
LogP1.84
Rot. Bonds5

About methyl 2-[(3R,5S)-5-butyl-2-oxooxolan-3-yl]prop-2-enoate

methyl 2-[(3R,5S)-5-butyl-2-oxooxolan-3-yl]prop-2-enoate (PubChem CID 156582845) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl 2-[(3R,5S)-5-butyl-2-oxooxolan-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(3R,5S)-5-butyl-2-oxooxolan-3-yl]prop-2-enoate
PubChem CID156582845
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl 2-[(3R,5S)-5-butyl-2-oxooxolan-3-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@H]1C[C@H](CCCC)OC1=O
InChIInChI=1S/C12H18O4/c1-4-5-6-9-7-10(12(14)16-9)8(2)11(13)15-3/h9-10H,2,4-7H2,1,3H3/t9-,10+/m0/s1
InChIKeyGKFCDDUGEXFUCY-VHSXEESVSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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4-Methylene-5-oxo-2-pentyltetrahydrofuran-3-carboxylic acid
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(1S,2S,4R,7R,9S,12S)-4,9-dimethyl-13-methylidene-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-14-one
CID 13895611
3-O-methyl-isosecotanapartholide
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(1(10)E,4E,6a,9b)-9-(2-Methylpropanoyloxy)-1(10),4,11(13)-germacratrien-12,6-olide
CID 131751160
[(1R)-2-methyl-3-[(2S,3S)-4-methylidene-5-oxo-3-(3-oxobutyl)oxolan-2-yl]-4-oxocyclopent-2-en-1-yl] acetate
CID 101609005
[(3aR,5S,8R,9E,11aS)-5-hydroperoxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-8-yl] acetate
CID 162643088
Sarcocrassolide
CID 643719
[(3aS,5S,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] acetate
CID 13966988

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,5S)-5-butyl-2-oxooxolan-3-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(3R,5S)-5-butyl-2-oxooxolan-3-yl]prop-2-enoate (CID 156582845) is methyl 2-[(3R,5S)-5-butyl-2-oxooxolan-3-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(3R,5S)-5-butyl-2-oxooxolan-3-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(3R,5S)-5-butyl-2-oxooxolan-3-yl]prop-2-enoate is C=C(C(=O)OC)[C@H]1C[C@H](CCCC)OC1=O.
What is the InChIKey of methyl 2-[(3R,5S)-5-butyl-2-oxooxolan-3-yl]prop-2-enoate?
The InChIKey is GKFCDDUGEXFUCY-VHSXEESVSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-5-6-9-7-10(12(14)16-9)8(2)11(13)15-3/h9-10H,2,4-7H2,1,3H3/t9-,10+/m0/s1.
What are the key properties of methyl 2-[(3R,5S)-5-butyl-2-oxooxolan-3-yl]prop-2-enoate?
methyl 2-[(3R,5S)-5-butyl-2-oxooxolan-3-yl]prop-2-enoate has a molecular weight of 226.27 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,5S)-5-butyl-2-oxooxolan-3-yl]prop-2-enoate is sourced from PubChem (CID 156582845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).