ethyl (3R)-3-methyl-3-(2-methylpropanoyloxymethyl)pent-4-enoate

C13H22O4 — CID 138968768

IUPACethyl (3R)-3-methyl-3-(2-methylpropanoyloxymethyl)pent-4-enoate
SMILESC=C[C@](C)(COC(=O)C(C)C)CC(=O)OCC
InChIInChI=1S/C13H22O4/c1-6-13(5,8-11(14)16-7-2)9-17-12(15)10(3)4/h6,10H,1,7-9H2,2-5H3/t13-/m0/s1
InChIKeyPCZSDMAZQMKTFH-ZDUSSCGKSA-N
MW242.31 g/mol
LogP2.33
Rot. Bonds7

About ethyl (3R)-3-methyl-3-(2-methylpropanoyloxymethyl)pent-4-enoate

ethyl (3R)-3-methyl-3-(2-methylpropanoyloxymethyl)pent-4-enoate (PubChem CID 138968768) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is ethyl (3R)-3-methyl-3-(2-methylpropanoyloxymethyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl (3R)-3-methyl-3-(2-methylpropanoyloxymethyl)pent-4-enoate
PubChem CID138968768
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Nameethyl (3R)-3-methyl-3-(2-methylpropanoyloxymethyl)pent-4-enoate
SMILESC=C[C@](C)(COC(=O)C(C)C)CC(=O)OCC
InChIInChI=1S/C13H22O4/c1-6-13(5,8-11(14)16-7-2)9-17-12(15)10(3)4/h6,10H,1,7-9H2,2-5H3/t13-/m0/s1
InChIKeyPCZSDMAZQMKTFH-ZDUSSCGKSA-N
XLogP2.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-methyl-3-(2-methylpropanoyloxymethyl)pent-4-enoate?
The IUPAC name of ethyl (3R)-3-methyl-3-(2-methylpropanoyloxymethyl)pent-4-enoate (CID 138968768) is ethyl (3R)-3-methyl-3-(2-methylpropanoyloxymethyl)pent-4-enoate.
What is the SMILES notation for ethyl (3R)-3-methyl-3-(2-methylpropanoyloxymethyl)pent-4-enoate?
The canonical SMILES for ethyl (3R)-3-methyl-3-(2-methylpropanoyloxymethyl)pent-4-enoate is C=C[C@](C)(COC(=O)C(C)C)CC(=O)OCC.
What is the InChIKey of ethyl (3R)-3-methyl-3-(2-methylpropanoyloxymethyl)pent-4-enoate?
The InChIKey is PCZSDMAZQMKTFH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H22O4/c1-6-13(5,8-11(14)16-7-2)9-17-12(15)10(3)4/h6,10H,1,7-9H2,2-5H3/t13-/m0/s1.
What are the key properties of ethyl (3R)-3-methyl-3-(2-methylpropanoyloxymethyl)pent-4-enoate?
ethyl (3R)-3-methyl-3-(2-methylpropanoyloxymethyl)pent-4-enoate has a molecular weight of 242.31 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-methyl-3-(2-methylpropanoyloxymethyl)pent-4-enoate is sourced from PubChem (CID 138968768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).