methyl formate;6-(2-oxopyrrolidin-1-yl)hexyl (Z)-hex-2-enoate

C18H31NO5 — CID 145314554

IUPACmethyl formate;6-(2-oxopyrrolidin-1-yl)hexyl (Z)-hex-2-enoate
SMILESCCC/C=C\C(=O)OCCCCCCN1CCCC1=O.COC=O
InChIInChI=1S/C16H27NO3.C2H4O2/c1-2-3-6-11-16(19)20-14-8-5-4-7-12-17-13-9-10-15(17)18;1-4-2-3/h6,11H,2-5,7-10,12-14H2,1H3;2H,1H3/b11-6-;
InChIKeyPUZJWVIBHXNHJI-AVHZNCSWSA-N
MW341.45 g/mol
LogP2.86
Rot. Bonds11

About methyl formate;6-(2-oxopyrrolidin-1-yl)hexyl (Z)-hex-2-enoate

methyl formate;6-(2-oxopyrrolidin-1-yl)hexyl (Z)-hex-2-enoate (PubChem CID 145314554) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is methyl formate;6-(2-oxopyrrolidin-1-yl)hexyl (Z)-hex-2-enoate.

Molecular Properties

Compound Namemethyl formate;6-(2-oxopyrrolidin-1-yl)hexyl (Z)-hex-2-enoate
PubChem CID145314554
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC Namemethyl formate;6-(2-oxopyrrolidin-1-yl)hexyl (Z)-hex-2-enoate
SMILESCCC/C=C\C(=O)OCCCCCCN1CCCC1=O.COC=O
InChIInChI=1S/C16H27NO3.C2H4O2/c1-2-3-6-11-16(19)20-14-8-5-4-7-12-17-13-9-10-15(17)18;1-4-2-3/h6,11H,2-5,7-10,12-14H2,1H3;2H,1H3/b11-6-;
InChIKeyPUZJWVIBHXNHJI-AVHZNCSWSA-N
XLogP2.86
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl formate;6-(2-oxopyrrolidin-1-yl)hexyl (Z)-hex-2-enoate?
The IUPAC name of methyl formate;6-(2-oxopyrrolidin-1-yl)hexyl (Z)-hex-2-enoate (CID 145314554) is methyl formate;6-(2-oxopyrrolidin-1-yl)hexyl (Z)-hex-2-enoate.
What is the SMILES notation for methyl formate;6-(2-oxopyrrolidin-1-yl)hexyl (Z)-hex-2-enoate?
The canonical SMILES for methyl formate;6-(2-oxopyrrolidin-1-yl)hexyl (Z)-hex-2-enoate is CCC/C=C\C(=O)OCCCCCCN1CCCC1=O.COC=O.
What is the InChIKey of methyl formate;6-(2-oxopyrrolidin-1-yl)hexyl (Z)-hex-2-enoate?
The InChIKey is PUZJWVIBHXNHJI-AVHZNCSWSA-N. The full InChI is InChI=1S/C16H27NO3.C2H4O2/c1-2-3-6-11-16(19)20-14-8-5-4-7-12-17-13-9-10-15(17)18;1-4-2-3/h6,11H,2-5,7-10,12-14H2,1H3;2H,1H3/b11-6-;.
What are the key properties of methyl formate;6-(2-oxopyrrolidin-1-yl)hexyl (Z)-hex-2-enoate?
methyl formate;6-(2-oxopyrrolidin-1-yl)hexyl (Z)-hex-2-enoate has a molecular weight of 341.45 g/mol, XLogP of 2.86, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl formate;6-(2-oxopyrrolidin-1-yl)hexyl (Z)-hex-2-enoate is sourced from PubChem (CID 145314554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).