hexyl (E)-7-oxo-7-pyrrolidin-1-ylhept-2-enoate

C17H29NO3 — CID 102462004

IUPAChexyl (E)-7-oxo-7-pyrrolidin-1-ylhept-2-enoate
SMILESCCCCCCOC(=O)/C=C/CCCC(=O)N1CCCC1
InChIInChI=1S/C17H29NO3/c1-2-3-4-10-15-21-17(20)12-7-5-6-11-16(19)18-13-8-9-14-18/h7,12H,2-6,8-11,13-15H2,1H3/b12-7+
InChIKeyHYRVACAUYNYEIJ-KPKJPENVSA-N
MW295.42 g/mol
LogP3.46
Rot. Bonds10

About hexyl (E)-7-oxo-7-pyrrolidin-1-ylhept-2-enoate

hexyl (E)-7-oxo-7-pyrrolidin-1-ylhept-2-enoate (PubChem CID 102462004) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is hexyl (E)-7-oxo-7-pyrrolidin-1-ylhept-2-enoate.

Molecular Properties

Compound Namehexyl (E)-7-oxo-7-pyrrolidin-1-ylhept-2-enoate
PubChem CID102462004
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Namehexyl (E)-7-oxo-7-pyrrolidin-1-ylhept-2-enoate
SMILESCCCCCCOC(=O)/C=C/CCCC(=O)N1CCCC1
InChIInChI=1S/C17H29NO3/c1-2-3-4-10-15-21-17(20)12-7-5-6-11-16(19)18-13-8-9-14-18/h7,12H,2-6,8-11,13-15H2,1H3/b12-7+
InChIKeyHYRVACAUYNYEIJ-KPKJPENVSA-N
XLogP3.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5Z,9Z,17Z)-1-pyrrolidin-1-ylhexacosa-5,9,17-trien-1-one
CID 91705242
heptyl icos-2-enoate
CID 91580884
dodecyl octadec-2-enoate
CID 71338613
tetratriacontyl icos-2-enoate
CID 175935411
tetradecyl tetradec-2-enoate
CID 71404583
pentadecyl icos-2-enoate
CID 175935360
1-pyrrolidin-1-yloctadec-6-en-1-one
CID 574885
(7Z,13Z)-1-pyrrolidin-1-yldocosa-7,13-dien-1-one
CID 91705104
(8Z,12Z)-1-pyrrolidin-1-yloctadeca-8,12-dien-1-one
CID 91705036
butyl icos-2-enoate
CID 91561454
1-pyrrolidin-1-ylhexadec-4-en-1-one
CID 163192567
(7Z,13Z,16Z)-1-pyrrolidin-1-yldocosa-7,13,16-trien-1-one
CID 91705178

Frequently Asked Questions

What is the IUPAC name of hexyl (E)-7-oxo-7-pyrrolidin-1-ylhept-2-enoate?
The IUPAC name of hexyl (E)-7-oxo-7-pyrrolidin-1-ylhept-2-enoate (CID 102462004) is hexyl (E)-7-oxo-7-pyrrolidin-1-ylhept-2-enoate.
What is the SMILES notation for hexyl (E)-7-oxo-7-pyrrolidin-1-ylhept-2-enoate?
The canonical SMILES for hexyl (E)-7-oxo-7-pyrrolidin-1-ylhept-2-enoate is CCCCCCOC(=O)/C=C/CCCC(=O)N1CCCC1.
What is the InChIKey of hexyl (E)-7-oxo-7-pyrrolidin-1-ylhept-2-enoate?
The InChIKey is HYRVACAUYNYEIJ-KPKJPENVSA-N. The full InChI is InChI=1S/C17H29NO3/c1-2-3-4-10-15-21-17(20)12-7-5-6-11-16(19)18-13-8-9-14-18/h7,12H,2-6,8-11,13-15H2,1H3/b12-7+.
What are the key properties of hexyl (E)-7-oxo-7-pyrrolidin-1-ylhept-2-enoate?
hexyl (E)-7-oxo-7-pyrrolidin-1-ylhept-2-enoate has a molecular weight of 295.42 g/mol, XLogP of 3.46, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (E)-7-oxo-7-pyrrolidin-1-ylhept-2-enoate is sourced from PubChem (CID 102462004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).