propan-2-yl 2-[(E,3R)-2-methylhex-4-en-3-yl]oxyacetate

C12H22O3 — CID 134880617

IUPACpropan-2-yl 2-[(E,3R)-2-methylhex-4-en-3-yl]oxyacetate
SMILESC/C=C/[C@H](OCC(=O)OC(C)C)C(C)C
InChIInChI=1S/C12H22O3/c1-6-7-11(9(2)3)14-8-12(13)15-10(4)5/h6-7,9-11H,8H2,1-5H3/b7-6+/t11-/m0/s1
InChIKeyMCOKXHJSFZALMK-MLRMMBSGSA-N
MW214.30 g/mol
LogP2.56
Rot. Bonds6

About propan-2-yl 2-[(E,3R)-2-methylhex-4-en-3-yl]oxyacetate

propan-2-yl 2-[(E,3R)-2-methylhex-4-en-3-yl]oxyacetate (PubChem CID 134880617) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is propan-2-yl 2-[(E,3R)-2-methylhex-4-en-3-yl]oxyacetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(E,3R)-2-methylhex-4-en-3-yl]oxyacetate
PubChem CID134880617
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Namepropan-2-yl 2-[(E,3R)-2-methylhex-4-en-3-yl]oxyacetate
SMILESC/C=C/[C@H](OCC(=O)OC(C)C)C(C)C
InChIInChI=1S/C12H22O3/c1-6-7-11(9(2)3)14-8-12(13)15-10(4)5/h6-7,9-11H,8H2,1-5H3/b7-6+/t11-/m0/s1
InChIKeyMCOKXHJSFZALMK-MLRMMBSGSA-N
XLogP2.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.56
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

[(E)-2-methylhex-4-en-3-yl] acetate
CID 13444199
methyl (2S,6S)-2-ethyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 10511355
methyl (2R,6R)-2-tert-butyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 10631818
methyl (2S,6R)-2-methyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 10820815
[(E,3S)-2-methylhex-4-en-3-yl] acetate
CID 10888146
propan-2-yl (Z)-2-[(E)-hex-2-enoxy]but-2-enoate
CID 11020594
propan-2-yl (Z)-2-[(Z)-hex-2-enoxy]but-2-enoate
CID 11096306
ethyl (2S,5S)-5-tert-butyl-5-methyl-2H-furan-2-carboxylate
CID 11148552
[(E,2R)-5-methylhex-3-en-2-yl] acetate
CID 11344145
methyl 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetate
CID 13584103
propan-2-yl 2-[(E)-pent-3-en-2-yl]oxyacetate
CID 13673779
propan-2-yl 2-[(E,2S)-pent-3-en-2-yl]oxyacetate
CID 13673780

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(E,3R)-2-methylhex-4-en-3-yl]oxyacetate?
The IUPAC name of propan-2-yl 2-[(E,3R)-2-methylhex-4-en-3-yl]oxyacetate (CID 134880617) is propan-2-yl 2-[(E,3R)-2-methylhex-4-en-3-yl]oxyacetate.
What is the SMILES notation for propan-2-yl 2-[(E,3R)-2-methylhex-4-en-3-yl]oxyacetate?
The canonical SMILES for propan-2-yl 2-[(E,3R)-2-methylhex-4-en-3-yl]oxyacetate is C/C=C/[C@H](OCC(=O)OC(C)C)C(C)C.
What is the InChIKey of propan-2-yl 2-[(E,3R)-2-methylhex-4-en-3-yl]oxyacetate?
The InChIKey is MCOKXHJSFZALMK-MLRMMBSGSA-N. The full InChI is InChI=1S/C12H22O3/c1-6-7-11(9(2)3)14-8-12(13)15-10(4)5/h6-7,9-11H,8H2,1-5H3/b7-6+/t11-/m0/s1.
What are the key properties of propan-2-yl 2-[(E,3R)-2-methylhex-4-en-3-yl]oxyacetate?
propan-2-yl 2-[(E,3R)-2-methylhex-4-en-3-yl]oxyacetate has a molecular weight of 214.30 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(E,3R)-2-methylhex-4-en-3-yl]oxyacetate is sourced from PubChem (CID 134880617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).