methyl acetate;(Z)-1-pyrrolidin-1-ylhex-4-en-1-one

C13H23NO3 — CID 168981359

IUPACmethyl acetate;(Z)-1-pyrrolidin-1-ylhex-4-en-1-one
SMILESC/C=C\CCC(=O)N1CCCC1.COC(C)=O
InChIInChI=1S/C10H17NO.C3H6O2/c1-2-3-4-7-10(12)11-8-5-6-9-11;1-3(4)5-2/h2-3H,4-9H2,1H3;1-2H3/b3-2-;
InChIKeyUPSWQZCINQCECH-OLGQORCHSA-N
MW241.33 g/mol
LogP2.14
Rot. Bonds3

About methyl acetate;(Z)-1-pyrrolidin-1-ylhex-4-en-1-one

methyl acetate;(Z)-1-pyrrolidin-1-ylhex-4-en-1-one (PubChem CID 168981359) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is methyl acetate;(Z)-1-pyrrolidin-1-ylhex-4-en-1-one.

Molecular Properties

Compound Namemethyl acetate;(Z)-1-pyrrolidin-1-ylhex-4-en-1-one
PubChem CID168981359
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Namemethyl acetate;(Z)-1-pyrrolidin-1-ylhex-4-en-1-one
SMILESC/C=C\CCC(=O)N1CCCC1.COC(C)=O
InChIInChI=1S/C10H17NO.C3H6O2/c1-2-3-4-7-10(12)11-8-5-6-9-11;1-3(4)5-2/h2-3H,4-9H2,1H3;1-2H3/b3-2-;
InChIKeyUPSWQZCINQCECH-OLGQORCHSA-N
XLogP2.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-oct-4-enoyl]-1,3-oxazolidin-2-one
CID 166444313
Pyrrolidine, 1-(1-oxo-4-decenyl)-
CID 5370426
4,7,10,13,16,19-Docosahexaenoic acid, pyrrolidide
CID 91705072
Ethenyl acetate;3-ethenyl-1-methylpyrrolidin-2-one
CID 22226132
Hex-3-enyl 2-oxopyrrolidine-1-carboxylate
CID 54239726
[(Z)-hex-3-enyl] 2-oxopyrrolidine-1-carboxylate
CID 70378787
ethane;methyl propanoate;1-methylpyrrolidin-2-one;(3Z,5E)-nona-1,3,5-triene
CID 142844787
(Z)-1-pyrrolidin-1-yldec-4-en-1-one
CID 153521220
ethane;(Z)-1-pyrrolidin-1-ylhex-4-en-1-one
CID 168980590
(Z)-1-pyrrolidin-1-ylhex-4-en-1-one
CID 168980591
Ethane;methyl formate;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one
CID 169218890
Methyl acetate;1-pyrrolidin-1-ylpent-4-en-1-one
CID 169219029

Frequently Asked Questions

What is the IUPAC name of methyl acetate;(Z)-1-pyrrolidin-1-ylhex-4-en-1-one?
The IUPAC name of methyl acetate;(Z)-1-pyrrolidin-1-ylhex-4-en-1-one (CID 168981359) is methyl acetate;(Z)-1-pyrrolidin-1-ylhex-4-en-1-one.
What is the SMILES notation for methyl acetate;(Z)-1-pyrrolidin-1-ylhex-4-en-1-one?
The canonical SMILES for methyl acetate;(Z)-1-pyrrolidin-1-ylhex-4-en-1-one is C/C=C\CCC(=O)N1CCCC1.COC(C)=O.
What is the InChIKey of methyl acetate;(Z)-1-pyrrolidin-1-ylhex-4-en-1-one?
The InChIKey is UPSWQZCINQCECH-OLGQORCHSA-N. The full InChI is InChI=1S/C10H17NO.C3H6O2/c1-2-3-4-7-10(12)11-8-5-6-9-11;1-3(4)5-2/h2-3H,4-9H2,1H3;1-2H3/b3-2-;.
What are the key properties of methyl acetate;(Z)-1-pyrrolidin-1-ylhex-4-en-1-one?
methyl acetate;(Z)-1-pyrrolidin-1-ylhex-4-en-1-one has a molecular weight of 241.33 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl acetate;(Z)-1-pyrrolidin-1-ylhex-4-en-1-one is sourced from PubChem (CID 168981359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).