methyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate

C8H12O4 — CID 101144102

IUPACmethyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate
SMILESCOC(=O)/C=C1\C[C@H](OC)CO1
InChIInChI=1S/C8H12O4/c1-10-7-3-6(12-5-7)4-8(9)11-2/h4,7H,3,5H2,1-2H3/b6-4+/t7-/m0/s1
InChIKeyRHUVIDRMCIKQEY-KNIZRNDPSA-N
MW172.18 g/mol
LogP0.48
Rot. Bonds2

About methyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate

methyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate (PubChem CID 101144102) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate
PubChem CID101144102
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namemethyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate
SMILESCOC(=O)/C=C1\C[C@H](OC)CO1
InChIInChI=1S/C8H12O4/c1-10-7-3-6(12-5-7)4-8(9)11-2/h4,7H,3,5H2,1-2H3/b6-4+/t7-/m0/s1
InChIKeyRHUVIDRMCIKQEY-KNIZRNDPSA-N
XLogP0.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.48
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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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate (CID 101144102) is methyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate is COC(=O)/C=C1\C[C@H](OC)CO1.
What is the InChIKey of methyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate?
The InChIKey is RHUVIDRMCIKQEY-KNIZRNDPSA-N. The full InChI is InChI=1S/C8H12O4/c1-10-7-3-6(12-5-7)4-8(9)11-2/h4,7H,3,5H2,1-2H3/b6-4+/t7-/m0/s1.
What are the key properties of methyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate?
methyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate has a molecular weight of 172.18 g/mol, XLogP of 0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate is sourced from PubChem (CID 101144102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).