acetylene;6-cyclopentyl-6-[(Z)-5-ethylimino-4-methoxy-3-methylpent-3-enyl]oxane-2,4-dione

C21H31NO4 — CID 143183236

IUPACacetylene;6-cyclopentyl-6-[(Z)-5-ethylimino-4-methoxy-3-methylpent-3-enyl]oxane-2,4-dione
SMILESC#C.CC/N=C/C(OC)=C(\C)CCC1(C2CCCC2)CC(=O)CC(=O)O1
InChIInChI=1S/C19H29NO4.C2H2/c1-4-20-13-17(23-3)14(2)9-10-19(15-7-5-6-8-15)12-16(21)11-18(22)24-19;1-2/h13,15H,4-12H2,1-3H3;1-2H/b17-14-,20-13+;
InChIKeyGPJDJPZOOAIPKT-PIBNOSPRSA-N
MW361.48 g/mol
LogP3.86
Rot. Bonds7

About acetylene;6-cyclopentyl-6-[(Z)-5-ethylimino-4-methoxy-3-methylpent-3-enyl]oxane-2,4-dione

acetylene;6-cyclopentyl-6-[(Z)-5-ethylimino-4-methoxy-3-methylpent-3-enyl]oxane-2,4-dione (PubChem CID 143183236) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is acetylene;6-cyclopentyl-6-[(Z)-5-ethylimino-4-methoxy-3-methylpent-3-enyl]oxane-2,4-dione.

Molecular Properties

Compound Nameacetylene;6-cyclopentyl-6-[(Z)-5-ethylimino-4-methoxy-3-methylpent-3-enyl]oxane-2,4-dione
PubChem CID143183236
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Nameacetylene;6-cyclopentyl-6-[(Z)-5-ethylimino-4-methoxy-3-methylpent-3-enyl]oxane-2,4-dione
SMILESC#C.CC/N=C/C(OC)=C(\C)CCC1(C2CCCC2)CC(=O)CC(=O)O1
InChIInChI=1S/C19H29NO4.C2H2/c1-4-20-13-17(23-3)14(2)9-10-19(15-7-5-6-8-15)12-16(21)11-18(22)24-19;1-2/h13,15H,4-12H2,1-3H3;1-2H/b17-14-,20-13+;
InChIKeyGPJDJPZOOAIPKT-PIBNOSPRSA-N
XLogP3.86
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;6-cyclopentyl-6-[(Z)-5-ethylimino-4-methoxy-3-methylpent-3-enyl]oxane-2,4-dione?
The IUPAC name of acetylene;6-cyclopentyl-6-[(Z)-5-ethylimino-4-methoxy-3-methylpent-3-enyl]oxane-2,4-dione (CID 143183236) is acetylene;6-cyclopentyl-6-[(Z)-5-ethylimino-4-methoxy-3-methylpent-3-enyl]oxane-2,4-dione.
What is the SMILES notation for acetylene;6-cyclopentyl-6-[(Z)-5-ethylimino-4-methoxy-3-methylpent-3-enyl]oxane-2,4-dione?
The canonical SMILES for acetylene;6-cyclopentyl-6-[(Z)-5-ethylimino-4-methoxy-3-methylpent-3-enyl]oxane-2,4-dione is C#C.CC/N=C/C(OC)=C(\C)CCC1(C2CCCC2)CC(=O)CC(=O)O1.
What is the InChIKey of acetylene;6-cyclopentyl-6-[(Z)-5-ethylimino-4-methoxy-3-methylpent-3-enyl]oxane-2,4-dione?
The InChIKey is GPJDJPZOOAIPKT-PIBNOSPRSA-N. The full InChI is InChI=1S/C19H29NO4.C2H2/c1-4-20-13-17(23-3)14(2)9-10-19(15-7-5-6-8-15)12-16(21)11-18(22)24-19;1-2/h13,15H,4-12H2,1-3H3;1-2H/b17-14-,20-13+;.
What are the key properties of acetylene;6-cyclopentyl-6-[(Z)-5-ethylimino-4-methoxy-3-methylpent-3-enyl]oxane-2,4-dione?
acetylene;6-cyclopentyl-6-[(Z)-5-ethylimino-4-methoxy-3-methylpent-3-enyl]oxane-2,4-dione has a molecular weight of 361.48 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;6-cyclopentyl-6-[(Z)-5-ethylimino-4-methoxy-3-methylpent-3-enyl]oxane-2,4-dione is sourced from PubChem (CID 143183236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).