N-[(Z,2S)-3-buta-1,3-dien-2-ylhex-3-en-2-yl]methanimine

C11H17N — CID 129134974

IUPACN-[(Z,2S)-3-buta-1,3-dien-2-ylhex-3-en-2-yl]methanimine
SMILESC=CC(=C)/C(=C/CC)[C@H](C)N=C
InChIInChI=1S/C11H17N/c1-6-8-11(9(3)7-2)10(4)12-5/h7-8,10H,2-3,5-6H2,1,4H3/b11-8-/t10-/m0/s1
InChIKeyNVUBGOYDCMKDRZ-DFYQSJSGSA-N
MW163.26 g/mol
LogP3.15
Rot. Bonds5

About N-[(Z,2S)-3-buta-1,3-dien-2-ylhex-3-en-2-yl]methanimine

N-[(Z,2S)-3-buta-1,3-dien-2-ylhex-3-en-2-yl]methanimine (PubChem CID 129134974) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is N-[(Z,2S)-3-buta-1,3-dien-2-ylhex-3-en-2-yl]methanimine.

Molecular Properties

Compound NameN-[(Z,2S)-3-buta-1,3-dien-2-ylhex-3-en-2-yl]methanimine
PubChem CID129134974
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC NameN-[(Z,2S)-3-buta-1,3-dien-2-ylhex-3-en-2-yl]methanimine
SMILESC=CC(=C)/C(=C/CC)[C@H](C)N=C
InChIInChI=1S/C11H17N/c1-6-8-11(9(3)7-2)10(4)12-5/h7-8,10H,2-3,5-6H2,1,4H3/b11-8-/t10-/m0/s1
InChIKeyNVUBGOYDCMKDRZ-DFYQSJSGSA-N
XLogP3.15
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 53.15
H-Bond Donors ≤ 50
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 N-[(Z,2S)-3-buta-1,3-dien-2-ylhex-3-en-2-yl]methanimine?
The IUPAC name of N-[(Z,2S)-3-buta-1,3-dien-2-ylhex-3-en-2-yl]methanimine (CID 129134974) is N-[(Z,2S)-3-buta-1,3-dien-2-ylhex-3-en-2-yl]methanimine.
What is the SMILES notation for N-[(Z,2S)-3-buta-1,3-dien-2-ylhex-3-en-2-yl]methanimine?
The canonical SMILES for N-[(Z,2S)-3-buta-1,3-dien-2-ylhex-3-en-2-yl]methanimine is C=CC(=C)/C(=C/CC)[C@H](C)N=C.
What is the InChIKey of N-[(Z,2S)-3-buta-1,3-dien-2-ylhex-3-en-2-yl]methanimine?
The InChIKey is NVUBGOYDCMKDRZ-DFYQSJSGSA-N. The full InChI is InChI=1S/C11H17N/c1-6-8-11(9(3)7-2)10(4)12-5/h7-8,10H,2-3,5-6H2,1,4H3/b11-8-/t10-/m0/s1.
What are the key properties of N-[(Z,2S)-3-buta-1,3-dien-2-ylhex-3-en-2-yl]methanimine?
N-[(Z,2S)-3-buta-1,3-dien-2-ylhex-3-en-2-yl]methanimine has a molecular weight of 163.26 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z,2S)-3-buta-1,3-dien-2-ylhex-3-en-2-yl]methanimine is sourced from PubChem (CID 129134974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).