(2E,4Z)-N-ethyl-6,7-dimethylocta-2,4,6-trien-3-amine;propan-2-one

C15H27NO — CID 143458427

IUPAC(2E,4Z)-N-ethyl-6,7-dimethylocta-2,4,6-trien-3-amine;propan-2-one
SMILESC/C=C(\C=C/C(C)=C(C)C)NCC.CC(C)=O
InChIInChI=1S/C12H21N.C3H6O/c1-6-12(13-7-2)9-8-11(5)10(3)4;1-3(2)4/h6,8-9,13H,7H2,1-5H3;1-2H3/b9-8-,12-6+;
InChIKeySDHLVRZVOLLWBE-GZORPPJASA-N
MW237.39 g/mol
LogP4.01
Rot. Bonds4

About (2E,4Z)-N-ethyl-6,7-dimethylocta-2,4,6-trien-3-amine;propan-2-one

(2E,4Z)-N-ethyl-6,7-dimethylocta-2,4,6-trien-3-amine;propan-2-one (PubChem CID 143458427) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is (2E,4Z)-N-ethyl-6,7-dimethylocta-2,4,6-trien-3-amine;propan-2-one.

Molecular Properties

Compound Name(2E,4Z)-N-ethyl-6,7-dimethylocta-2,4,6-trien-3-amine;propan-2-one
PubChem CID143458427
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Name(2E,4Z)-N-ethyl-6,7-dimethylocta-2,4,6-trien-3-amine;propan-2-one
SMILESC/C=C(\C=C/C(C)=C(C)C)NCC.CC(C)=O
InChIInChI=1S/C12H21N.C3H6O/c1-6-12(13-7-2)9-8-11(5)10(3)4;1-3(2)4/h6,8-9,13H,7H2,1-5H3;1-2H3/b9-8-,12-6+;
InChIKeySDHLVRZVOLLWBE-GZORPPJASA-N
XLogP4.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-N-ethyl-6,7-dimethylocta-2,4,6-trien-3-amine;propan-2-one?
The IUPAC name of (2E,4Z)-N-ethyl-6,7-dimethylocta-2,4,6-trien-3-amine;propan-2-one (CID 143458427) is (2E,4Z)-N-ethyl-6,7-dimethylocta-2,4,6-trien-3-amine;propan-2-one.
What is the SMILES notation for (2E,4Z)-N-ethyl-6,7-dimethylocta-2,4,6-trien-3-amine;propan-2-one?
The canonical SMILES for (2E,4Z)-N-ethyl-6,7-dimethylocta-2,4,6-trien-3-amine;propan-2-one is C/C=C(\C=C/C(C)=C(C)C)NCC.CC(C)=O.
What is the InChIKey of (2E,4Z)-N-ethyl-6,7-dimethylocta-2,4,6-trien-3-amine;propan-2-one?
The InChIKey is SDHLVRZVOLLWBE-GZORPPJASA-N. The full InChI is InChI=1S/C12H21N.C3H6O/c1-6-12(13-7-2)9-8-11(5)10(3)4;1-3(2)4/h6,8-9,13H,7H2,1-5H3;1-2H3/b9-8-,12-6+;.
What are the key properties of (2E,4Z)-N-ethyl-6,7-dimethylocta-2,4,6-trien-3-amine;propan-2-one?
(2E,4Z)-N-ethyl-6,7-dimethylocta-2,4,6-trien-3-amine;propan-2-one has a molecular weight of 237.39 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-N-ethyl-6,7-dimethylocta-2,4,6-trien-3-amine;propan-2-one is sourced from PubChem (CID 143458427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).