(3S,4E)-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-amine

C11H21NO — CID 51357775

IUPAC(3S,4E)-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-amine
SMILESC=C/C=C(/OCC)[C@@H](N)C(C)(C)C
InChIInChI=1S/C11H21NO/c1-6-8-9(13-7-2)10(12)11(3,4)5/h6,8,10H,1,7,12H2,2-5H3/b9-8+/t10-/m1/s1
InChIKeyMMYQYKNKEXLDIF-AAXQSMANSA-N
MW183.29 g/mol
LogP2.47
Rot. Bonds4

About (3S,4E)-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-amine

(3S,4E)-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-amine (PubChem CID 51357775) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is (3S,4E)-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-amine.

Molecular Properties

Compound Name(3S,4E)-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-amine
PubChem CID51357775
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name(3S,4E)-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-amine
SMILESC=C/C=C(/OCC)[C@@H](N)C(C)(C)C
InChIInChI=1S/C11H21NO/c1-6-8-9(13-7-2)10(12)11(3,4)5/h6,8,10H,1,7,12H2,2-5H3/b9-8+/t10-/m1/s1
InChIKeyMMYQYKNKEXLDIF-AAXQSMANSA-N
XLogP2.47
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4E)-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-amine?
The IUPAC name of (3S,4E)-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-amine (CID 51357775) is (3S,4E)-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-amine.
What is the SMILES notation for (3S,4E)-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-amine?
The canonical SMILES for (3S,4E)-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-amine is C=C/C=C(/OCC)[C@@H](N)C(C)(C)C.
What is the InChIKey of (3S,4E)-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-amine?
The InChIKey is MMYQYKNKEXLDIF-AAXQSMANSA-N. The full InChI is InChI=1S/C11H21NO/c1-6-8-9(13-7-2)10(12)11(3,4)5/h6,8,10H,1,7,12H2,2-5H3/b9-8+/t10-/m1/s1.
What are the key properties of (3S,4E)-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-amine?
(3S,4E)-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-amine has a molecular weight of 183.29 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4E)-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-amine is sourced from PubChem (CID 51357775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).