(E,3Z)-3-ethylidene-5-methoxyhept-4-en-6-yn-1-amine

C10H15NO — CID 89222319

IUPAC(E,3Z)-3-ethylidene-5-methoxyhept-4-en-6-yn-1-amine
SMILESC#C/C(=C\C(=C/C)CCN)OC
InChIInChI=1S/C10H15NO/c1-4-9(6-7-11)8-10(5-2)12-3/h2,4,8H,6-7,11H2,1,3H3/b9-4-,10-8+
InChIKeyKGTULVIHTDZJNZ-QUYHOBBBSA-N
MW165.24 g/mol
LogP1.45
Rot. Bonds4

About (E,3Z)-3-ethylidene-5-methoxyhept-4-en-6-yn-1-amine

(E,3Z)-3-ethylidene-5-methoxyhept-4-en-6-yn-1-amine (PubChem CID 89222319) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is (E,3Z)-3-ethylidene-5-methoxyhept-4-en-6-yn-1-amine.

Molecular Properties

Compound Name(E,3Z)-3-ethylidene-5-methoxyhept-4-en-6-yn-1-amine
PubChem CID89222319
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name(E,3Z)-3-ethylidene-5-methoxyhept-4-en-6-yn-1-amine
SMILESC#C/C(=C\C(=C/C)CCN)OC
InChIInChI=1S/C10H15NO/c1-4-9(6-7-11)8-10(5-2)12-3/h2,4,8H,6-7,11H2,1,3H3/b9-4-,10-8+
InChIKeyKGTULVIHTDZJNZ-QUYHOBBBSA-N
XLogP1.45
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.45
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4E,6E)-N-fluoro-7-methoxy-6-(2-methylprop-1-enyl)nona-4,6-dien-1-amine
CID 143806677
2-(4-Methoxycyclohepta-1,3,5,6-tetraen-1-yl)ethanamine
CID 143176596
(3Z,5E)-6-ethoxy-3-[(E)-2-methoxyprop-1-enyl]hepta-3,5-dien-1-amine
CID 144020851
(2E,4E)-2-ethyl-5-methoxyhexa-2,4-dien-1-amine
CID 144268974
(3Z,5E)-6-methoxy-3-[(E)-2-methoxyethenyl]hepta-3,5-dien-1-amine
CID 144485487
(3Z,5E)-6-ethoxy-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-amine
CID 170759622
(2E,4Z)-5-methoxy-4-methylhexa-2,4-dien-1-amine
CID 143386965

Frequently Asked Questions

What is the IUPAC name of (E,3Z)-3-ethylidene-5-methoxyhept-4-en-6-yn-1-amine?
The IUPAC name of (E,3Z)-3-ethylidene-5-methoxyhept-4-en-6-yn-1-amine (CID 89222319) is (E,3Z)-3-ethylidene-5-methoxyhept-4-en-6-yn-1-amine.
What is the SMILES notation for (E,3Z)-3-ethylidene-5-methoxyhept-4-en-6-yn-1-amine?
The canonical SMILES for (E,3Z)-3-ethylidene-5-methoxyhept-4-en-6-yn-1-amine is C#C/C(=C\C(=C/C)CCN)OC.
What is the InChIKey of (E,3Z)-3-ethylidene-5-methoxyhept-4-en-6-yn-1-amine?
The InChIKey is KGTULVIHTDZJNZ-QUYHOBBBSA-N. The full InChI is InChI=1S/C10H15NO/c1-4-9(6-7-11)8-10(5-2)12-3/h2,4,8H,6-7,11H2,1,3H3/b9-4-,10-8+.
What are the key properties of (E,3Z)-3-ethylidene-5-methoxyhept-4-en-6-yn-1-amine?
(E,3Z)-3-ethylidene-5-methoxyhept-4-en-6-yn-1-amine has a molecular weight of 165.24 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3Z)-3-ethylidene-5-methoxyhept-4-en-6-yn-1-amine is sourced from PubChem (CID 89222319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).