methyl (2E)-2-[(4S,5S)-4,5-dimethyloxolan-2-ylidene]acetate

C9H14O3 — CID 101156888

IUPACmethyl (2E)-2-[(4S,5S)-4,5-dimethyloxolan-2-ylidene]acetate
SMILESCOC(=O)/C=C1\C[C@H](C)[C@H](C)O1
InChIInChI=1S/C9H14O3/c1-6-4-8(12-7(6)2)5-9(10)11-3/h5-7H,4H2,1-3H3/b8-5+/t6-,7-/m0/s1
InChIKeyDHIXCZPCSXUAQR-CWOHMAISSA-N
MW170.21 g/mol
LogP1.49
Rot. Bonds1

About methyl (2E)-2-[(4S,5S)-4,5-dimethyloxolan-2-ylidene]acetate

methyl (2E)-2-[(4S,5S)-4,5-dimethyloxolan-2-ylidene]acetate (PubChem CID 101156888) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl (2E)-2-[(4S,5S)-4,5-dimethyloxolan-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(4S,5S)-4,5-dimethyloxolan-2-ylidene]acetate
PubChem CID101156888
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl (2E)-2-[(4S,5S)-4,5-dimethyloxolan-2-ylidene]acetate
SMILESCOC(=O)/C=C1\C[C@H](C)[C@H](C)O1
InChIInChI=1S/C9H14O3/c1-6-4-8(12-7(6)2)5-9(10)11-3/h5-7H,4H2,1-3H3/b8-5+/t6-,7-/m0/s1
InChIKeyDHIXCZPCSXUAQR-CWOHMAISSA-N
XLogP1.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Isopropyl-2-penten-4-olide
CID 86168058
methyl (2E)-2-(5-methyloxolan-2-ylidene)acetate
CID 5387115
Ethyl E-(dihydrofuran-2-ylidene)acetate
CID 11084120
methyl (2E)-2-[(3S,4S)-4-methoxy-3-methyloxolan-2-ylidene]acetate
CID 11286887
ethyl (2E)-2-(3-bromo-3-ethyloxolan-2-ylidene)acetate
CID 11587002
ethyl (2E)-2-(5-ethenyloxolan-2-ylidene)acetate
CID 12101794
tert-butyl (2E)-2-(oxolan-2-ylidene)acetate
CID 13430113
ethyl (2E)-2-(3-propyloxolan-2-ylidene)acetate
CID 102183917
methyl (2E)-2-(5-prop-1-en-2-yloxolan-2-ylidene)acetate
CID 134894315
ethyl (2E)-2-(3-butyloxolan-2-ylidene)acetate
CID 134970385
methyl (E)-3-(oxolan-2-yl)prop-2-enoate
CID 10351908
ethyl (E)-3-[(2R)-oxolan-2-yl]prop-2-enoate
CID 102285322

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(4S,5S)-4,5-dimethyloxolan-2-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(4S,5S)-4,5-dimethyloxolan-2-ylidene]acetate (CID 101156888) is methyl (2E)-2-[(4S,5S)-4,5-dimethyloxolan-2-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(4S,5S)-4,5-dimethyloxolan-2-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(4S,5S)-4,5-dimethyloxolan-2-ylidene]acetate is COC(=O)/C=C1\C[C@H](C)[C@H](C)O1.
What is the InChIKey of methyl (2E)-2-[(4S,5S)-4,5-dimethyloxolan-2-ylidene]acetate?
The InChIKey is DHIXCZPCSXUAQR-CWOHMAISSA-N. The full InChI is InChI=1S/C9H14O3/c1-6-4-8(12-7(6)2)5-9(10)11-3/h5-7H,4H2,1-3H3/b8-5+/t6-,7-/m0/s1.
What are the key properties of methyl (2E)-2-[(4S,5S)-4,5-dimethyloxolan-2-ylidene]acetate?
methyl (2E)-2-[(4S,5S)-4,5-dimethyloxolan-2-ylidene]acetate has a molecular weight of 170.21 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(4S,5S)-4,5-dimethyloxolan-2-ylidene]acetate is sourced from PubChem (CID 101156888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).