(3E,4E)-3-ethylidene-4-methylhexa-1,4-diene;N-ethylmethanimine

C12H21N — CID 170733911

IUPAC(3E,4E)-3-ethylidene-4-methylhexa-1,4-diene;N-ethylmethanimine
SMILESC=CC(=C\C)/C(C)=C/C.C=NCC
InChIInChI=1S/C9H14.C3H7N/c1-5-8(4)9(6-2)7-3;1-3-4-2/h5-7H,2H2,1,3-4H3;2-3H2,1H3/b8-5+,9-7+;
InChIKeyFALMBHPKWMVUAK-DRQDVJCFSA-N
MW179.31 g/mol
LogP3.79
Rot. Bonds3

About (3E,4E)-3-ethylidene-4-methylhexa-1,4-diene;N-ethylmethanimine

(3E,4E)-3-ethylidene-4-methylhexa-1,4-diene;N-ethylmethanimine (PubChem CID 170733911) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is (3E,4E)-3-ethylidene-4-methylhexa-1,4-diene;N-ethylmethanimine.

Molecular Properties

Compound Name(3E,4E)-3-ethylidene-4-methylhexa-1,4-diene;N-ethylmethanimine
PubChem CID170733911
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name(3E,4E)-3-ethylidene-4-methylhexa-1,4-diene;N-ethylmethanimine
SMILESC=CC(=C\C)/C(C)=C/C.C=NCC
InChIInChI=1S/C9H14.C3H7N/c1-5-8(4)9(6-2)7-3;1-3-4-2/h5-7H,2H2,1,3-4H3;2-3H2,1H3/b8-5+,9-7+;
InChIKeyFALMBHPKWMVUAK-DRQDVJCFSA-N
XLogP3.79
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.79
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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Related Compounds

(3E,4E)-3-ethylidene-4-methylhepta-1,4-diene
CID 143688525
N-ethylmethanimine
CID 535674
ethane;(3Z,4Z)-4-ethenyl-3-ethylidenehexa-1,4-diene
CID 143132046
ethane;(3Z,4Z)-4-ethenyl-3-ethylidenehexa-1,4-diene
CID 142009215
4-ethenyl-3,8-dimethyldeca-2,4,6-triene
CID 123413794
(3Z,5E,6E)-5-ethylidene-6-methylocta-1,3,6-triene
CID 155717462
N-[(1Z,3E)-2-ethenyl-3-(methylideneamino)penta-1,3-dienyl]methanimine
CID 130351407
(E)-3-ethenyl-5-ethyliminopent-3-en-2-one
CID 89374290
2-ethylidene-3-methylpent-3-enal
CID 23381845
ethyl 2-ethenylbut-2-enoate
CID 123198246
(3E,5E)-4,5-dimethylhepta-1,3,5-triene;ethane;propane
CID 156821319
(5E)-5-methyl-3,4-dimethylidenehepta-1,5-diene
CID 144801201

Frequently Asked Questions

What is the IUPAC name of (3E,4E)-3-ethylidene-4-methylhexa-1,4-diene;N-ethylmethanimine?
The IUPAC name of (3E,4E)-3-ethylidene-4-methylhexa-1,4-diene;N-ethylmethanimine (CID 170733911) is (3E,4E)-3-ethylidene-4-methylhexa-1,4-diene;N-ethylmethanimine.
What is the SMILES notation for (3E,4E)-3-ethylidene-4-methylhexa-1,4-diene;N-ethylmethanimine?
The canonical SMILES for (3E,4E)-3-ethylidene-4-methylhexa-1,4-diene;N-ethylmethanimine is C=CC(=C\C)/C(C)=C/C.C=NCC.
What is the InChIKey of (3E,4E)-3-ethylidene-4-methylhexa-1,4-diene;N-ethylmethanimine?
The InChIKey is FALMBHPKWMVUAK-DRQDVJCFSA-N. The full InChI is InChI=1S/C9H14.C3H7N/c1-5-8(4)9(6-2)7-3;1-3-4-2/h5-7H,2H2,1,3-4H3;2-3H2,1H3/b8-5+,9-7+;.
What are the key properties of (3E,4E)-3-ethylidene-4-methylhexa-1,4-diene;N-ethylmethanimine?
(3E,4E)-3-ethylidene-4-methylhexa-1,4-diene;N-ethylmethanimine has a molecular weight of 179.31 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4E)-3-ethylidene-4-methylhexa-1,4-diene;N-ethylmethanimine is sourced from PubChem (CID 170733911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).