methyl acetate;2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate

C15H25NO5 — CID 145314603

IUPACmethyl acetate;2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate
SMILESC/C=C\C(=O)OCCN1CCCCCC1=O.COC(C)=O
InChIInChI=1S/C12H19NO3.C3H6O2/c1-2-6-12(15)16-10-9-13-8-5-3-4-7-11(13)14;1-3(4)5-2/h2,6H,3-5,7-10H2,1H3;1-2H3/b6-2-;
InChIKeyHYIDGTBTLLDDMY-FHERWMFHSA-N
MW299.37 g/mol
LogP1.69
Rot. Bonds4

About methyl acetate;2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate

methyl acetate;2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate (PubChem CID 145314603) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is methyl acetate;2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate.

Molecular Properties

Compound Namemethyl acetate;2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate
PubChem CID145314603
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Namemethyl acetate;2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate
SMILESC/C=C\C(=O)OCCN1CCCCCC1=O.COC(C)=O
InChIInChI=1S/C12H19NO3.C3H6O2/c1-2-6-12(15)16-10-9-13-8-5-3-4-7-11(13)14;1-3(4)5-2/h2,6H,3-5,7-10H2,1H3;1-2H3/b6-2-;
InChIKeyHYIDGTBTLLDDMY-FHERWMFHSA-N
XLogP1.69
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 acetate;2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate?
The IUPAC name of methyl acetate;2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate (CID 145314603) is methyl acetate;2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate.
What is the SMILES notation for methyl acetate;2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate?
The canonical SMILES for methyl acetate;2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate is C/C=C\C(=O)OCCN1CCCCCC1=O.COC(C)=O.
What is the InChIKey of methyl acetate;2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate?
The InChIKey is HYIDGTBTLLDDMY-FHERWMFHSA-N. The full InChI is InChI=1S/C12H19NO3.C3H6O2/c1-2-6-12(15)16-10-9-13-8-5-3-4-7-11(13)14;1-3(4)5-2/h2,6H,3-5,7-10H2,1H3;1-2H3/b6-2-;.
What are the key properties of methyl acetate;2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate?
methyl acetate;2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate has a molecular weight of 299.37 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl acetate;2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate is sourced from PubChem (CID 145314603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).