[(3R)-oxolan-3-yl] 3-methylbut-2-enoate

C9H14O3 — CID 130831266

IUPAC[(3R)-oxolan-3-yl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)O[C@@H]1CCOC1
InChIInChI=1S/C9H14O3/c1-7(2)5-9(10)12-8-3-4-11-6-8/h5,8H,3-4,6H2,1-2H3/t8-/m1/s1
InChIKeyTVPMCLQJSAIOJN-MRVPVSSYSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds2

About [(3R)-oxolan-3-yl] 3-methylbut-2-enoate

[(3R)-oxolan-3-yl] 3-methylbut-2-enoate (PubChem CID 130831266) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is [(3R)-oxolan-3-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(3R)-oxolan-3-yl] 3-methylbut-2-enoate
PubChem CID130831266
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name[(3R)-oxolan-3-yl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)O[C@@H]1CCOC1
InChIInChI=1S/C9H14O3/c1-7(2)5-9(10)12-8-3-4-11-6-8/h5,8H,3-4,6H2,1-2H3/t8-/m1/s1
InChIKeyTVPMCLQJSAIOJN-MRVPVSSYSA-N
XLogP1.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.28
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

[(3R)-oxolan-3-yl] hydrogen carbonate
CID 67122885
(3-methylcyclopentyl) 3-methylbut-2-enoate
CID 131176939
[(3S)-oxolan-3-yl] (2S)-2-bromopropanoate
CID 11470107
oxolan-3-yl 2-amino-4-methylpentanoate
CID 63559458
[(3R)-oxolan-3-yl] 2-amino-2-methylpropanoate
CID 171836010
oxolan-3-yl 3-phenylprop-2-enoate
CID 162506502
[2-(3-methylbut-2-enoyloxy)cyclopentyl] 3-methylbut-2-enoate
CID 24960116
[(3S)-oxolan-3-yl] formate
CID 22868233
ethane;oxolan-3-yl N,N-dimethylcarbamate;propane
CID 144509155
oxolan-3-yl N-ethyl-N-methylcarbamate
CID 91397459
oxolan-3-yl (2R)-2-amino-3,3-dimethylbutanoate
CID 103927419
[(3S)-oxocan-3-yl] acetate
CID 92981900

Frequently Asked Questions

What is the IUPAC name of [(3R)-oxolan-3-yl] 3-methylbut-2-enoate?
The IUPAC name of [(3R)-oxolan-3-yl] 3-methylbut-2-enoate (CID 130831266) is [(3R)-oxolan-3-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [(3R)-oxolan-3-yl] 3-methylbut-2-enoate?
The canonical SMILES for [(3R)-oxolan-3-yl] 3-methylbut-2-enoate is CC(C)=CC(=O)O[C@@H]1CCOC1.
What is the InChIKey of [(3R)-oxolan-3-yl] 3-methylbut-2-enoate?
The InChIKey is TVPMCLQJSAIOJN-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H14O3/c1-7(2)5-9(10)12-8-3-4-11-6-8/h5,8H,3-4,6H2,1-2H3/t8-/m1/s1.
What are the key properties of [(3R)-oxolan-3-yl] 3-methylbut-2-enoate?
[(3R)-oxolan-3-yl] 3-methylbut-2-enoate has a molecular weight of 170.21 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-oxolan-3-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 130831266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).