(4Z,6Z)-N-[(1Z)-buta-1,3-dienyl]-3-methylideneocta-4,6-dien-2-imine

C13H17N — CID 130193556

IUPAC(4Z,6Z)-N-[(1Z)-buta-1,3-dienyl]-3-methylideneocta-4,6-dien-2-imine
SMILESC=C/C=C\N=C(/C)C(=C)/C=C/C=C\C
InChIInChI=1S/C13H17N/c1-5-7-9-10-12(3)13(4)14-11-8-6-2/h5-11H,2-3H2,1,4H3/b7-5-,10-9-,11-8-,14-13+
InChIKeyIAAQKMZOIRIMSM-BPZUNMMDSA-N
MW187.29 g/mol
LogP3.84
Rot. Bonds5

About (4Z,6Z)-N-[(1Z)-buta-1,3-dienyl]-3-methylideneocta-4,6-dien-2-imine

(4Z,6Z)-N-[(1Z)-buta-1,3-dienyl]-3-methylideneocta-4,6-dien-2-imine (PubChem CID 130193556) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is (4Z,6Z)-N-[(1Z)-buta-1,3-dienyl]-3-methylideneocta-4,6-dien-2-imine.

Molecular Properties

Compound Name(4Z,6Z)-N-[(1Z)-buta-1,3-dienyl]-3-methylideneocta-4,6-dien-2-imine
PubChem CID130193556
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name(4Z,6Z)-N-[(1Z)-buta-1,3-dienyl]-3-methylideneocta-4,6-dien-2-imine
SMILESC=C/C=C\N=C(/C)C(=C)/C=C/C=C\C
InChIInChI=1S/C13H17N/c1-5-7-9-10-12(3)13(4)14-11-8-6-2/h5-11H,2-3H2,1,4H3/b7-5-,10-9-,11-8-,14-13+
InChIKeyIAAQKMZOIRIMSM-BPZUNMMDSA-N
XLogP3.84
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.84
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 (4Z,6Z)-N-[(1Z)-buta-1,3-dienyl]-3-methylideneocta-4,6-dien-2-imine?
The IUPAC name of (4Z,6Z)-N-[(1Z)-buta-1,3-dienyl]-3-methylideneocta-4,6-dien-2-imine (CID 130193556) is (4Z,6Z)-N-[(1Z)-buta-1,3-dienyl]-3-methylideneocta-4,6-dien-2-imine.
What is the SMILES notation for (4Z,6Z)-N-[(1Z)-buta-1,3-dienyl]-3-methylideneocta-4,6-dien-2-imine?
The canonical SMILES for (4Z,6Z)-N-[(1Z)-buta-1,3-dienyl]-3-methylideneocta-4,6-dien-2-imine is C=C/C=C\N=C(/C)C(=C)/C=C/C=C\C.
What is the InChIKey of (4Z,6Z)-N-[(1Z)-buta-1,3-dienyl]-3-methylideneocta-4,6-dien-2-imine?
The InChIKey is IAAQKMZOIRIMSM-BPZUNMMDSA-N. The full InChI is InChI=1S/C13H17N/c1-5-7-9-10-12(3)13(4)14-11-8-6-2/h5-11H,2-3H2,1,4H3/b7-5-,10-9-,11-8-,14-13+.
What are the key properties of (4Z,6Z)-N-[(1Z)-buta-1,3-dienyl]-3-methylideneocta-4,6-dien-2-imine?
(4Z,6Z)-N-[(1Z)-buta-1,3-dienyl]-3-methylideneocta-4,6-dien-2-imine has a molecular weight of 187.29 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6Z)-N-[(1Z)-buta-1,3-dienyl]-3-methylideneocta-4,6-dien-2-imine is sourced from PubChem (CID 130193556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).