methyl (2E)-2-[(3R,4R)-4-methoxy-3-methyloxolan-2-ylidene]acetate

C9H14O4 — CID 15923539

IUPACmethyl (2E)-2-[(3R,4R)-4-methoxy-3-methyloxolan-2-ylidene]acetate
SMILESCOC(=O)/C=C1/OC[C@H](OC)[C@H]1C
InChIInChI=1S/C9H14O4/c1-6-7(4-9(10)12-3)13-5-8(6)11-2/h4,6,8H,5H2,1-3H3/b7-4+/t6-,8-/m0/s1
InChIKeyMSAQXLSGVWBXTQ-OERSAZSNSA-N
MW186.21 g/mol
LogP0.72
Rot. Bonds2

About methyl (2E)-2-[(3R,4R)-4-methoxy-3-methyloxolan-2-ylidene]acetate

methyl (2E)-2-[(3R,4R)-4-methoxy-3-methyloxolan-2-ylidene]acetate (PubChem CID 15923539) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl (2E)-2-[(3R,4R)-4-methoxy-3-methyloxolan-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(3R,4R)-4-methoxy-3-methyloxolan-2-ylidene]acetate
PubChem CID15923539
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl (2E)-2-[(3R,4R)-4-methoxy-3-methyloxolan-2-ylidene]acetate
SMILESCOC(=O)/C=C1/OC[C@H](OC)[C@H]1C
InChIInChI=1S/C9H14O4/c1-6-7(4-9(10)12-3)13-5-8(6)11-2/h4,6,8H,5H2,1-3H3/b7-4+/t6-,8-/m0/s1
InChIKeyMSAQXLSGVWBXTQ-OERSAZSNSA-N
XLogP0.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.72
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

Pestalotiopyrone F
CID 52920588
4 R, 5S-Talactone C
CID 156580706
4 S, 5S-Talactone C
CID 156580707
[(2S,3R)-3-(4-methoxy-6-oxopyran-2-yl)butan-2-yl] acetate
CID 163018705
ethyl (2Z)-2-fluoro-2-(4-methoxyoxolan-2-ylidene)acetate
CID 135010848
methyl (2E)-2-[(3S,4S)-4-methoxy-3-methyloxolan-2-ylidene]acetate
CID 11286887
tert-butyl (2E)-2-[(4S)-4-hydroxyoxolan-2-ylidene]acetate
CID 11458303
ethyl (2E)-2-[(3S,4S)-4-methoxy-3-prop-2-enyloxolan-2-ylidene]acetate
CID 11413488
tert-butyl (2Z)-2-[(4S)-4-hydroxyoxolan-2-ylidene]acetate
CID 11458302
propan-2-yl (2E)-2-(oxolan-2-ylidene)acetate
CID 11693967
methyl (2E)-2-[(3S,4R)-3,4-dimethoxyoxolan-2-ylidene]acetate
CID 11788906
[(1Z)-1-(4-ethenyl-2-oxooxolan-3-ylidene)ethyl] acetate
CID 12098808

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(3R,4R)-4-methoxy-3-methyloxolan-2-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(3R,4R)-4-methoxy-3-methyloxolan-2-ylidene]acetate (CID 15923539) is methyl (2E)-2-[(3R,4R)-4-methoxy-3-methyloxolan-2-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(3R,4R)-4-methoxy-3-methyloxolan-2-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(3R,4R)-4-methoxy-3-methyloxolan-2-ylidene]acetate is COC(=O)/C=C1/OC[C@H](OC)[C@H]1C.
What is the InChIKey of methyl (2E)-2-[(3R,4R)-4-methoxy-3-methyloxolan-2-ylidene]acetate?
The InChIKey is MSAQXLSGVWBXTQ-OERSAZSNSA-N. The full InChI is InChI=1S/C9H14O4/c1-6-7(4-9(10)12-3)13-5-8(6)11-2/h4,6,8H,5H2,1-3H3/b7-4+/t6-,8-/m0/s1.
What are the key properties of methyl (2E)-2-[(3R,4R)-4-methoxy-3-methyloxolan-2-ylidene]acetate?
methyl (2E)-2-[(3R,4R)-4-methoxy-3-methyloxolan-2-ylidene]acetate has a molecular weight of 186.21 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(3R,4R)-4-methoxy-3-methyloxolan-2-ylidene]acetate is sourced from PubChem (CID 15923539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).