(2Z,4E)-4-(azetidin-1-yl)hepta-2,4-dien-6-yn-1-ol

C10H13NO — CID 143340474

IUPAC(2Z,4E)-4-(azetidin-1-yl)hepta-2,4-dien-6-yn-1-ol
SMILESC#C/C=C(\C=C/CO)N1CCC1
InChIInChI=1S/C10H13NO/c1-2-5-10(6-3-9-12)11-7-4-8-11/h1,3,5-6,12H,4,7-9H2/b6-3-,10-5+
InChIKeyBICHQNWYJOQUQU-VMDKLMDRSA-N
MW163.22 g/mol
LogP0.76
Rot. Bonds3

About (2Z,4E)-4-(azetidin-1-yl)hepta-2,4-dien-6-yn-1-ol

(2Z,4E)-4-(azetidin-1-yl)hepta-2,4-dien-6-yn-1-ol (PubChem CID 143340474) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is (2Z,4E)-4-(azetidin-1-yl)hepta-2,4-dien-6-yn-1-ol.

Molecular Properties

Compound Name(2Z,4E)-4-(azetidin-1-yl)hepta-2,4-dien-6-yn-1-ol
PubChem CID143340474
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name(2Z,4E)-4-(azetidin-1-yl)hepta-2,4-dien-6-yn-1-ol
SMILESC#C/C=C(\C=C/CO)N1CCC1
InChIInChI=1S/C10H13NO/c1-2-5-10(6-3-9-12)11-7-4-8-11/h1,3,5-6,12H,4,7-9H2/b6-3-,10-5+
InChIKeyBICHQNWYJOQUQU-VMDKLMDRSA-N
XLogP0.76
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-(azetidin-1-yl)penta-2,4-dien-1-ol
CID 146644419

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-4-(azetidin-1-yl)hepta-2,4-dien-6-yn-1-ol?
The IUPAC name of (2Z,4E)-4-(azetidin-1-yl)hepta-2,4-dien-6-yn-1-ol (CID 143340474) is (2Z,4E)-4-(azetidin-1-yl)hepta-2,4-dien-6-yn-1-ol.
What is the SMILES notation for (2Z,4E)-4-(azetidin-1-yl)hepta-2,4-dien-6-yn-1-ol?
The canonical SMILES for (2Z,4E)-4-(azetidin-1-yl)hepta-2,4-dien-6-yn-1-ol is C#C/C=C(\C=C/CO)N1CCC1.
What is the InChIKey of (2Z,4E)-4-(azetidin-1-yl)hepta-2,4-dien-6-yn-1-ol?
The InChIKey is BICHQNWYJOQUQU-VMDKLMDRSA-N. The full InChI is InChI=1S/C10H13NO/c1-2-5-10(6-3-9-12)11-7-4-8-11/h1,3,5-6,12H,4,7-9H2/b6-3-,10-5+.
What are the key properties of (2Z,4E)-4-(azetidin-1-yl)hepta-2,4-dien-6-yn-1-ol?
(2Z,4E)-4-(azetidin-1-yl)hepta-2,4-dien-6-yn-1-ol has a molecular weight of 163.22 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-4-(azetidin-1-yl)hepta-2,4-dien-6-yn-1-ol is sourced from PubChem (CID 143340474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).