4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]azepan-4-ol

C13H20ClNO — CID 134414222

IUPAC4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]azepan-4-ol
SMILESC=C(/C=C\C(Cl)=C/C)C1(O)CCCNCC1
InChIInChI=1S/C13H20ClNO/c1-3-12(14)6-5-11(2)13(16)7-4-9-15-10-8-13/h3,5-6,15-16H,2,4,7-10H2,1H3/b6-5-,12-3+
InChIKeyDRTKNJDZYRGQEY-JQFMXUTPSA-N
MW241.76 g/mol
LogP2.75
Rot. Bonds3

About 4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]azepan-4-ol

4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]azepan-4-ol (PubChem CID 134414222) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is 4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]azepan-4-ol.

Molecular Properties

Compound Name4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]azepan-4-ol
PubChem CID134414222
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC Name4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]azepan-4-ol
SMILESC=C(/C=C\C(Cl)=C/C)C1(O)CCCNCC1
InChIInChI=1S/C13H20ClNO/c1-3-12(14)6-5-11(2)13(16)7-4-9-15-10-8-13/h3,5-6,15-16H,2,4,7-10H2,1H3/b6-5-,12-3+
InChIKeyDRTKNJDZYRGQEY-JQFMXUTPSA-N
XLogP2.75
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 52.75
H-Bond Donors ≤ 52
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 4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]azepan-4-ol?
The IUPAC name of 4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]azepan-4-ol (CID 134414222) is 4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]azepan-4-ol.
What is the SMILES notation for 4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]azepan-4-ol?
The canonical SMILES for 4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]azepan-4-ol is C=C(/C=C\C(Cl)=C/C)C1(O)CCCNCC1.
What is the InChIKey of 4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]azepan-4-ol?
The InChIKey is DRTKNJDZYRGQEY-JQFMXUTPSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-3-12(14)6-5-11(2)13(16)7-4-9-15-10-8-13/h3,5-6,15-16H,2,4,7-10H2,1H3/b6-5-,12-3+.
What are the key properties of 4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]azepan-4-ol?
4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]azepan-4-ol has a molecular weight of 241.76 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]azepan-4-ol is sourced from PubChem (CID 134414222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).