(4E)-2,4,5-trimethyl-6-methylideneocta-4,7-dien-1-amine

C12H21N — CID 165405410

IUPAC(4E)-2,4,5-trimethyl-6-methylideneocta-4,7-dien-1-amine
SMILESC=CC(=C)/C(C)=C(\C)CC(C)CN
InChIInChI=1S/C12H21N/c1-6-10(3)12(5)11(4)7-9(2)8-13/h6,9H,1,3,7-8,13H2,2,4-5H3/b12-11+
InChIKeyUFNCDWIECMHQEZ-VAWYXSNFSA-N
MW179.31 g/mol
LogP3.05
Rot. Bonds5

About (4E)-2,4,5-trimethyl-6-methylideneocta-4,7-dien-1-amine

(4E)-2,4,5-trimethyl-6-methylideneocta-4,7-dien-1-amine (PubChem CID 165405410) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is (4E)-2,4,5-trimethyl-6-methylideneocta-4,7-dien-1-amine.

Molecular Properties

Compound Name(4E)-2,4,5-trimethyl-6-methylideneocta-4,7-dien-1-amine
PubChem CID165405410
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name(4E)-2,4,5-trimethyl-6-methylideneocta-4,7-dien-1-amine
SMILESC=CC(=C)/C(C)=C(\C)CC(C)CN
InChIInChI=1S/C12H21N/c1-6-10(3)12(5)11(4)7-9(2)8-13/h6,9H,1,3,7-8,13H2,2,4-5H3/b12-11+
InChIKeyUFNCDWIECMHQEZ-VAWYXSNFSA-N
XLogP3.05
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4E)-2,4,5-trimethyl-6-methylideneocta-4,7-dien-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4E)-2,4,5-trimethyl-6-methylideneocta-4,7-dien-1-amine?
The IUPAC name of (4E)-2,4,5-trimethyl-6-methylideneocta-4,7-dien-1-amine (CID 165405410) is (4E)-2,4,5-trimethyl-6-methylideneocta-4,7-dien-1-amine.
What is the SMILES notation for (4E)-2,4,5-trimethyl-6-methylideneocta-4,7-dien-1-amine?
The canonical SMILES for (4E)-2,4,5-trimethyl-6-methylideneocta-4,7-dien-1-amine is C=CC(=C)/C(C)=C(\C)CC(C)CN.
What is the InChIKey of (4E)-2,4,5-trimethyl-6-methylideneocta-4,7-dien-1-amine?
The InChIKey is UFNCDWIECMHQEZ-VAWYXSNFSA-N. The full InChI is InChI=1S/C12H21N/c1-6-10(3)12(5)11(4)7-9(2)8-13/h6,9H,1,3,7-8,13H2,2,4-5H3/b12-11+.
What are the key properties of (4E)-2,4,5-trimethyl-6-methylideneocta-4,7-dien-1-amine?
(4E)-2,4,5-trimethyl-6-methylideneocta-4,7-dien-1-amine has a molecular weight of 179.31 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2,4,5-trimethyl-6-methylideneocta-4,7-dien-1-amine is sourced from PubChem (CID 165405410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).