(2Z,4Z)-3-[(2S)-butan-2-yl]hexa-2,4-dien-1-imine

C10H17N — CID 118687323

IUPAC(2Z,4Z)-3-[(2S)-butan-2-yl]hexa-2,4-dien-1-imine
SMILES[H]/N=C/C=C(\C=C/C)[C@@H](C)CC
InChIInChI=1S/C10H17N/c1-4-6-10(7-8-11)9(3)5-2/h4,6-9,11H,5H2,1-3H3/b6-4-,10-7+,11-8+/t9-/m0/s1
InChIKeyKSMDMCHFSOQJIX-HQKXJEPTSA-N
MW151.25 g/mol
LogP3.18
Rot. Bonds4

About (2Z,4Z)-3-[(2S)-butan-2-yl]hexa-2,4-dien-1-imine

(2Z,4Z)-3-[(2S)-butan-2-yl]hexa-2,4-dien-1-imine (PubChem CID 118687323) has the molecular formula C10H17N and a molecular weight of 151.25 g/mol. Its IUPAC name is (2Z,4Z)-3-[(2S)-butan-2-yl]hexa-2,4-dien-1-imine.

Molecular Properties

Compound Name(2Z,4Z)-3-[(2S)-butan-2-yl]hexa-2,4-dien-1-imine
PubChem CID118687323
Molecular FormulaC10H17N
Molecular Weight151.25 g/mol
Exact Mass151.14
IUPAC Name(2Z,4Z)-3-[(2S)-butan-2-yl]hexa-2,4-dien-1-imine
SMILES[H]/N=C/C=C(\C=C/C)[C@@H](C)CC
InChIInChI=1S/C10H17N/c1-4-6-10(7-8-11)9(3)5-2/h4,6-9,11H,5H2,1-3H3/b6-4-,10-7+,11-8+/t9-/m0/s1
InChIKeyKSMDMCHFSOQJIX-HQKXJEPTSA-N
XLogP3.18
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.25
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-3-[(2S)-butan-2-yl]hexa-2,4-dien-1-imine?
The IUPAC name of (2Z,4Z)-3-[(2S)-butan-2-yl]hexa-2,4-dien-1-imine (CID 118687323) is (2Z,4Z)-3-[(2S)-butan-2-yl]hexa-2,4-dien-1-imine.
What is the SMILES notation for (2Z,4Z)-3-[(2S)-butan-2-yl]hexa-2,4-dien-1-imine?
The canonical SMILES for (2Z,4Z)-3-[(2S)-butan-2-yl]hexa-2,4-dien-1-imine is [H]/N=C/C=C(\C=C/C)[C@@H](C)CC.
What is the InChIKey of (2Z,4Z)-3-[(2S)-butan-2-yl]hexa-2,4-dien-1-imine?
The InChIKey is KSMDMCHFSOQJIX-HQKXJEPTSA-N. The full InChI is InChI=1S/C10H17N/c1-4-6-10(7-8-11)9(3)5-2/h4,6-9,11H,5H2,1-3H3/b6-4-,10-7+,11-8+/t9-/m0/s1.
What are the key properties of (2Z,4Z)-3-[(2S)-butan-2-yl]hexa-2,4-dien-1-imine?
(2Z,4Z)-3-[(2S)-butan-2-yl]hexa-2,4-dien-1-imine has a molecular weight of 151.25 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-3-[(2S)-butan-2-yl]hexa-2,4-dien-1-imine is sourced from PubChem (CID 118687323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).