(4E,5Z)-4,5-di(ethylidene)-3-methylideneoctan-2-imine

C13H21N — CID 138648504

IUPAC(4E,5Z)-4,5-di(ethylidene)-3-methylideneoctan-2-imine
SMILES[H]/N=C(\C)C(=C)C(=C/C)/C(=C\C)CCC
InChIInChI=1S/C13H21N/c1-6-9-12(7-2)13(8-3)10(4)11(5)14/h7-8,14H,4,6,9H2,1-3,5H3/b12-7-,13-8-,14-11+
InChIKeyCRXYDCJIPNADPW-MSRAAJIISA-N
MW191.32 g/mol
LogP4.27
Rot. Bonds5

About (4E,5Z)-4,5-di(ethylidene)-3-methylideneoctan-2-imine

(4E,5Z)-4,5-di(ethylidene)-3-methylideneoctan-2-imine (PubChem CID 138648504) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is (4E,5Z)-4,5-di(ethylidene)-3-methylideneoctan-2-imine.

Molecular Properties

Compound Name(4E,5Z)-4,5-di(ethylidene)-3-methylideneoctan-2-imine
PubChem CID138648504
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name(4E,5Z)-4,5-di(ethylidene)-3-methylideneoctan-2-imine
SMILES[H]/N=C(\C)C(=C)C(=C/C)/C(=C\C)CCC
InChIInChI=1S/C13H21N/c1-6-9-12(7-2)13(8-3)10(4)11(5)14/h7-8,14H,4,6,9H2,1-3,5H3/b12-7-,13-8-,14-11+
InChIKeyCRXYDCJIPNADPW-MSRAAJIISA-N
XLogP4.27
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 54.27
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 (4E,5Z)-4,5-di(ethylidene)-3-methylideneoctan-2-imine?
The IUPAC name of (4E,5Z)-4,5-di(ethylidene)-3-methylideneoctan-2-imine (CID 138648504) is (4E,5Z)-4,5-di(ethylidene)-3-methylideneoctan-2-imine.
What is the SMILES notation for (4E,5Z)-4,5-di(ethylidene)-3-methylideneoctan-2-imine?
The canonical SMILES for (4E,5Z)-4,5-di(ethylidene)-3-methylideneoctan-2-imine is [H]/N=C(\C)C(=C)C(=C/C)/C(=C\C)CCC.
What is the InChIKey of (4E,5Z)-4,5-di(ethylidene)-3-methylideneoctan-2-imine?
The InChIKey is CRXYDCJIPNADPW-MSRAAJIISA-N. The full InChI is InChI=1S/C13H21N/c1-6-9-12(7-2)13(8-3)10(4)11(5)14/h7-8,14H,4,6,9H2,1-3,5H3/b12-7-,13-8-,14-11+.
What are the key properties of (4E,5Z)-4,5-di(ethylidene)-3-methylideneoctan-2-imine?
(4E,5Z)-4,5-di(ethylidene)-3-methylideneoctan-2-imine has a molecular weight of 191.32 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5Z)-4,5-di(ethylidene)-3-methylideneoctan-2-imine is sourced from PubChem (CID 138648504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).