tert-butyl 2-[(3Z)-2-methylidenehexa-3,5-dienyl]-3-oxopiperidine-1-carboxylate

C17H25NO3 — CID 156749642

IUPACtert-butyl 2-[(3Z)-2-methylidenehexa-3,5-dienyl]-3-oxopiperidine-1-carboxylate
SMILESC=C/C=C\C(=C)CC1C(=O)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO3/c1-6-7-9-13(2)12-14-15(19)10-8-11-18(14)16(20)21-17(3,4)5/h6-7,9,14H,1-2,8,10-12H2,3-5H3/b9-7-
InChIKeyDBMFZKQCGQMONC-CLFYSBASSA-N
MW291.39 g/mol
LogP3.64
Rot. Bonds4

About tert-butyl 2-[(3Z)-2-methylidenehexa-3,5-dienyl]-3-oxopiperidine-1-carboxylate

tert-butyl 2-[(3Z)-2-methylidenehexa-3,5-dienyl]-3-oxopiperidine-1-carboxylate (PubChem CID 156749642) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl 2-[(3Z)-2-methylidenehexa-3,5-dienyl]-3-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(3Z)-2-methylidenehexa-3,5-dienyl]-3-oxopiperidine-1-carboxylate
PubChem CID156749642
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nametert-butyl 2-[(3Z)-2-methylidenehexa-3,5-dienyl]-3-oxopiperidine-1-carboxylate
SMILESC=C/C=C\C(=C)CC1C(=O)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO3/c1-6-7-9-13(2)12-14-15(19)10-8-11-18(14)16(20)21-17(3,4)5/h6-7,9,14H,1-2,8,10-12H2,3-5H3/b9-7-
InChIKeyDBMFZKQCGQMONC-CLFYSBASSA-N
XLogP3.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3Z)-2-methylidenehexa-3,5-dienyl]-3-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(3Z)-2-methylidenehexa-3,5-dienyl]-3-oxopiperidine-1-carboxylate (CID 156749642) is tert-butyl 2-[(3Z)-2-methylidenehexa-3,5-dienyl]-3-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(3Z)-2-methylidenehexa-3,5-dienyl]-3-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(3Z)-2-methylidenehexa-3,5-dienyl]-3-oxopiperidine-1-carboxylate is C=C/C=C\C(=C)CC1C(=O)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(3Z)-2-methylidenehexa-3,5-dienyl]-3-oxopiperidine-1-carboxylate?
The InChIKey is DBMFZKQCGQMONC-CLFYSBASSA-N. The full InChI is InChI=1S/C17H25NO3/c1-6-7-9-13(2)12-14-15(19)10-8-11-18(14)16(20)21-17(3,4)5/h6-7,9,14H,1-2,8,10-12H2,3-5H3/b9-7-.
What are the key properties of tert-butyl 2-[(3Z)-2-methylidenehexa-3,5-dienyl]-3-oxopiperidine-1-carboxylate?
tert-butyl 2-[(3Z)-2-methylidenehexa-3,5-dienyl]-3-oxopiperidine-1-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3Z)-2-methylidenehexa-3,5-dienyl]-3-oxopiperidine-1-carboxylate is sourced from PubChem (CID 156749642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).