(2E,3Z)-1-(azepan-2-yl)-2-ethylidenehexa-3,5-dien-1-ol

C14H23NO — CID 155088663

IUPAC(2E,3Z)-1-(azepan-2-yl)-2-ethylidenehexa-3,5-dien-1-ol
SMILESC=C/C=C\C(=C/C)C(O)C1CCCCCN1
InChIInChI=1S/C14H23NO/c1-3-5-9-12(4-2)14(16)13-10-7-6-8-11-15-13/h3-5,9,13-16H,1,6-8,10-11H2,2H3/b9-5-,12-4+
InChIKeyZLKNYDLPYNIZPT-WQPWRAGBSA-N
MW221.34 g/mol
LogP2.57
Rot. Bonds4

About (2E,3Z)-1-(azepan-2-yl)-2-ethylidenehexa-3,5-dien-1-ol

(2E,3Z)-1-(azepan-2-yl)-2-ethylidenehexa-3,5-dien-1-ol (PubChem CID 155088663) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is (2E,3Z)-1-(azepan-2-yl)-2-ethylidenehexa-3,5-dien-1-ol.

Molecular Properties

Compound Name(2E,3Z)-1-(azepan-2-yl)-2-ethylidenehexa-3,5-dien-1-ol
PubChem CID155088663
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name(2E,3Z)-1-(azepan-2-yl)-2-ethylidenehexa-3,5-dien-1-ol
SMILESC=C/C=C\C(=C/C)C(O)C1CCCCCN1
InChIInChI=1S/C14H23NO/c1-3-5-9-12(4-2)14(16)13-10-7-6-8-11-15-13/h3-5,9,13-16H,1,6-8,10-11H2,2H3/b9-5-,12-4+
InChIKeyZLKNYDLPYNIZPT-WQPWRAGBSA-N
XLogP2.57
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 52.57
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 (2E,3Z)-1-(azepan-2-yl)-2-ethylidenehexa-3,5-dien-1-ol?
The IUPAC name of (2E,3Z)-1-(azepan-2-yl)-2-ethylidenehexa-3,5-dien-1-ol (CID 155088663) is (2E,3Z)-1-(azepan-2-yl)-2-ethylidenehexa-3,5-dien-1-ol.
What is the SMILES notation for (2E,3Z)-1-(azepan-2-yl)-2-ethylidenehexa-3,5-dien-1-ol?
The canonical SMILES for (2E,3Z)-1-(azepan-2-yl)-2-ethylidenehexa-3,5-dien-1-ol is C=C/C=C\C(=C/C)C(O)C1CCCCCN1.
What is the InChIKey of (2E,3Z)-1-(azepan-2-yl)-2-ethylidenehexa-3,5-dien-1-ol?
The InChIKey is ZLKNYDLPYNIZPT-WQPWRAGBSA-N. The full InChI is InChI=1S/C14H23NO/c1-3-5-9-12(4-2)14(16)13-10-7-6-8-11-15-13/h3-5,9,13-16H,1,6-8,10-11H2,2H3/b9-5-,12-4+.
What are the key properties of (2E,3Z)-1-(azepan-2-yl)-2-ethylidenehexa-3,5-dien-1-ol?
(2E,3Z)-1-(azepan-2-yl)-2-ethylidenehexa-3,5-dien-1-ol has a molecular weight of 221.34 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-1-(azepan-2-yl)-2-ethylidenehexa-3,5-dien-1-ol is sourced from PubChem (CID 155088663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).