4-[(2Z,4E)-5-chloro-3-(2-methylbutan-2-yl)hexa-2,4-dien-2-yl]-4-methylpiperidine

C17H30ClN — CID 144565543

IUPAC4-[(2Z,4E)-5-chloro-3-(2-methylbutan-2-yl)hexa-2,4-dien-2-yl]-4-methylpiperidine
SMILESCCC(C)(C)C(/C=C(\C)Cl)=C(/C)C1(C)CCNCC1
InChIInChI=1S/C17H30ClN/c1-7-16(4,5)15(12-13(2)18)14(3)17(6)8-10-19-11-9-17/h12,19H,7-11H2,1-6H3/b13-12+,15-14-
InChIKeyFUGORGIKYCSONR-NQDQBVNISA-N
MW283.89 g/mol
LogP5.27
Rot. Bonds4

About 4-[(2Z,4E)-5-chloro-3-(2-methylbutan-2-yl)hexa-2,4-dien-2-yl]-4-methylpiperidine

4-[(2Z,4E)-5-chloro-3-(2-methylbutan-2-yl)hexa-2,4-dien-2-yl]-4-methylpiperidine (PubChem CID 144565543) has the molecular formula C17H30ClN and a molecular weight of 283.89 g/mol. Its IUPAC name is 4-[(2Z,4E)-5-chloro-3-(2-methylbutan-2-yl)hexa-2,4-dien-2-yl]-4-methylpiperidine.

Molecular Properties

Compound Name4-[(2Z,4E)-5-chloro-3-(2-methylbutan-2-yl)hexa-2,4-dien-2-yl]-4-methylpiperidine
PubChem CID144565543
Molecular FormulaC17H30ClN
Molecular Weight283.89 g/mol
Exact Mass283.21
IUPAC Name4-[(2Z,4E)-5-chloro-3-(2-methylbutan-2-yl)hexa-2,4-dien-2-yl]-4-methylpiperidine
SMILESCCC(C)(C)C(/C=C(\C)Cl)=C(/C)C1(C)CCNCC1
InChIInChI=1S/C17H30ClN/c1-7-16(4,5)15(12-13(2)18)14(3)17(6)8-10-19-11-9-17/h12,19H,7-11H2,1-6H3/b13-12+,15-14-
InChIKeyFUGORGIKYCSONR-NQDQBVNISA-N
XLogP5.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.89
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2Z,4E)-5-chloro-3-(2-methylbutan-2-yl)hexa-2,4-dien-2-yl]-4-methylpiperidine?
The IUPAC name of 4-[(2Z,4E)-5-chloro-3-(2-methylbutan-2-yl)hexa-2,4-dien-2-yl]-4-methylpiperidine (CID 144565543) is 4-[(2Z,4E)-5-chloro-3-(2-methylbutan-2-yl)hexa-2,4-dien-2-yl]-4-methylpiperidine.
What is the SMILES notation for 4-[(2Z,4E)-5-chloro-3-(2-methylbutan-2-yl)hexa-2,4-dien-2-yl]-4-methylpiperidine?
The canonical SMILES for 4-[(2Z,4E)-5-chloro-3-(2-methylbutan-2-yl)hexa-2,4-dien-2-yl]-4-methylpiperidine is CCC(C)(C)C(/C=C(\C)Cl)=C(/C)C1(C)CCNCC1.
What is the InChIKey of 4-[(2Z,4E)-5-chloro-3-(2-methylbutan-2-yl)hexa-2,4-dien-2-yl]-4-methylpiperidine?
The InChIKey is FUGORGIKYCSONR-NQDQBVNISA-N. The full InChI is InChI=1S/C17H30ClN/c1-7-16(4,5)15(12-13(2)18)14(3)17(6)8-10-19-11-9-17/h12,19H,7-11H2,1-6H3/b13-12+,15-14-.
What are the key properties of 4-[(2Z,4E)-5-chloro-3-(2-methylbutan-2-yl)hexa-2,4-dien-2-yl]-4-methylpiperidine?
4-[(2Z,4E)-5-chloro-3-(2-methylbutan-2-yl)hexa-2,4-dien-2-yl]-4-methylpiperidine has a molecular weight of 283.89 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z,4E)-5-chloro-3-(2-methylbutan-2-yl)hexa-2,4-dien-2-yl]-4-methylpiperidine is sourced from PubChem (CID 144565543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).