methyl 2-[(2S,5R)-5-methyloxolan-2-yl]prop-2-enoate

C9H14O3 — CID 134981570

IUPACmethyl 2-[(2S,5R)-5-methyloxolan-2-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@@H](C)O1
InChIInChI=1S/C9H14O3/c1-6-4-5-8(12-6)7(2)9(10)11-3/h6,8H,2,4-5H2,1,3H3/t6-,8+/m1/s1
InChIKeyGQAKRGILLZUCKU-SVRRBLITSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds2

About methyl 2-[(2S,5R)-5-methyloxolan-2-yl]prop-2-enoate

methyl 2-[(2S,5R)-5-methyloxolan-2-yl]prop-2-enoate (PubChem CID 134981570) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl 2-[(2S,5R)-5-methyloxolan-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2S,5R)-5-methyloxolan-2-yl]prop-2-enoate
PubChem CID134981570
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl 2-[(2S,5R)-5-methyloxolan-2-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@@H](C)O1
InChIInChI=1S/C9H14O3/c1-6-4-5-8(12-6)7(2)9(10)11-3/h6,8H,2,4-5H2,1,3H3/t6-,8+/m1/s1
InChIKeyGQAKRGILLZUCKU-SVRRBLITSA-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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,5R)-5-methyloxolan-2-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(2S,5R)-5-methyloxolan-2-yl]prop-2-enoate (CID 134981570) is methyl 2-[(2S,5R)-5-methyloxolan-2-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(2S,5R)-5-methyloxolan-2-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(2S,5R)-5-methyloxolan-2-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1CC[C@@H](C)O1.
What is the InChIKey of methyl 2-[(2S,5R)-5-methyloxolan-2-yl]prop-2-enoate?
The InChIKey is GQAKRGILLZUCKU-SVRRBLITSA-N. The full InChI is InChI=1S/C9H14O3/c1-6-4-5-8(12-6)7(2)9(10)11-3/h6,8H,2,4-5H2,1,3H3/t6-,8+/m1/s1.
What are the key properties of methyl 2-[(2S,5R)-5-methyloxolan-2-yl]prop-2-enoate?
methyl 2-[(2S,5R)-5-methyloxolan-2-yl]prop-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 methyl 2-[(2S,5R)-5-methyloxolan-2-yl]prop-2-enoate is sourced from PubChem (CID 134981570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).