(3S)-3-[(2E,4Z)-4,5-dichlorohexa-2,4-dien-2-yl]-3-methylpiperidine

C12H19Cl2N — CID 89297611

IUPAC(3S)-3-[(2E,4Z)-4,5-dichlorohexa-2,4-dien-2-yl]-3-methylpiperidine
SMILESC/C(Cl)=C(Cl)\C=C(/C)[C@]1(C)CCCNC1
InChIInChI=1S/C12H19Cl2N/c1-9(7-11(14)10(2)13)12(3)5-4-6-15-8-12/h7,15H,4-6,8H2,1-3H3/b9-7+,11-10-/t12-/m1/s1
InChIKeyDRZQCWZZNRQTHT-KPNAFSNISA-N
MW248.20 g/mol
LogP4.03
Rot. Bonds2

About (3S)-3-[(2E,4Z)-4,5-dichlorohexa-2,4-dien-2-yl]-3-methylpiperidine

(3S)-3-[(2E,4Z)-4,5-dichlorohexa-2,4-dien-2-yl]-3-methylpiperidine (PubChem CID 89297611) has the molecular formula C12H19Cl2N and a molecular weight of 248.20 g/mol. Its IUPAC name is (3S)-3-[(2E,4Z)-4,5-dichlorohexa-2,4-dien-2-yl]-3-methylpiperidine.

Molecular Properties

Compound Name(3S)-3-[(2E,4Z)-4,5-dichlorohexa-2,4-dien-2-yl]-3-methylpiperidine
PubChem CID89297611
Molecular FormulaC12H19Cl2N
Molecular Weight248.20 g/mol
Exact Mass247.09
IUPAC Name(3S)-3-[(2E,4Z)-4,5-dichlorohexa-2,4-dien-2-yl]-3-methylpiperidine
SMILESC/C(Cl)=C(Cl)\C=C(/C)[C@]1(C)CCCNC1
InChIInChI=1S/C12H19Cl2N/c1-9(7-11(14)10(2)13)12(3)5-4-6-15-8-12/h7,15H,4-6,8H2,1-3H3/b9-7+,11-10-/t12-/m1/s1
InChIKeyDRZQCWZZNRQTHT-KPNAFSNISA-N
XLogP4.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 54.03
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 (3S)-3-[(2E,4Z)-4,5-dichlorohexa-2,4-dien-2-yl]-3-methylpiperidine?
The IUPAC name of (3S)-3-[(2E,4Z)-4,5-dichlorohexa-2,4-dien-2-yl]-3-methylpiperidine (CID 89297611) is (3S)-3-[(2E,4Z)-4,5-dichlorohexa-2,4-dien-2-yl]-3-methylpiperidine.
What is the SMILES notation for (3S)-3-[(2E,4Z)-4,5-dichlorohexa-2,4-dien-2-yl]-3-methylpiperidine?
The canonical SMILES for (3S)-3-[(2E,4Z)-4,5-dichlorohexa-2,4-dien-2-yl]-3-methylpiperidine is C/C(Cl)=C(Cl)\C=C(/C)[C@]1(C)CCCNC1.
What is the InChIKey of (3S)-3-[(2E,4Z)-4,5-dichlorohexa-2,4-dien-2-yl]-3-methylpiperidine?
The InChIKey is DRZQCWZZNRQTHT-KPNAFSNISA-N. The full InChI is InChI=1S/C12H19Cl2N/c1-9(7-11(14)10(2)13)12(3)5-4-6-15-8-12/h7,15H,4-6,8H2,1-3H3/b9-7+,11-10-/t12-/m1/s1.
What are the key properties of (3S)-3-[(2E,4Z)-4,5-dichlorohexa-2,4-dien-2-yl]-3-methylpiperidine?
(3S)-3-[(2E,4Z)-4,5-dichlorohexa-2,4-dien-2-yl]-3-methylpiperidine has a molecular weight of 248.20 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2E,4Z)-4,5-dichlorohexa-2,4-dien-2-yl]-3-methylpiperidine is sourced from PubChem (CID 89297611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).