(3E,4E)-6-(azepan-4-yl)-3-ethylidene-4,5-dimethylhexa-1,4-dien-2-ol

C16H27NO — CID 126639576

IUPAC(3E,4E)-6-(azepan-4-yl)-3-ethylidene-4,5-dimethylhexa-1,4-dien-2-ol
SMILESC=C(O)C(=C/C)/C(C)=C(\C)CC1CCCNCC1
InChIInChI=1S/C16H27NO/c1-5-16(14(4)18)13(3)12(2)11-15-7-6-9-17-10-8-15/h5,15,17-18H,4,6-11H2,1-3H3/b13-12+,16-5+
InChIKeyDSEKVWIPEZHXMS-GUTDMRFLSA-N
MW249.40 g/mol
LogP4.12
Rot. Bonds4

About (3E,4E)-6-(azepan-4-yl)-3-ethylidene-4,5-dimethylhexa-1,4-dien-2-ol

(3E,4E)-6-(azepan-4-yl)-3-ethylidene-4,5-dimethylhexa-1,4-dien-2-ol (PubChem CID 126639576) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is (3E,4E)-6-(azepan-4-yl)-3-ethylidene-4,5-dimethylhexa-1,4-dien-2-ol.

Molecular Properties

Compound Name(3E,4E)-6-(azepan-4-yl)-3-ethylidene-4,5-dimethylhexa-1,4-dien-2-ol
PubChem CID126639576
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name(3E,4E)-6-(azepan-4-yl)-3-ethylidene-4,5-dimethylhexa-1,4-dien-2-ol
SMILESC=C(O)C(=C/C)/C(C)=C(\C)CC1CCCNCC1
InChIInChI=1S/C16H27NO/c1-5-16(14(4)18)13(3)12(2)11-15-7-6-9-17-10-8-15/h5,15,17-18H,4,6-11H2,1-3H3/b13-12+,16-5+
InChIKeyDSEKVWIPEZHXMS-GUTDMRFLSA-N
XLogP4.12
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3E,4E)-6-(azepan-4-yl)-3-ethylidene-4,5-dimethylhexa-1,4-dien-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E,4E)-6-(azepan-4-yl)-3-ethylidene-4,5-dimethylhexa-1,4-dien-2-ol?
The IUPAC name of (3E,4E)-6-(azepan-4-yl)-3-ethylidene-4,5-dimethylhexa-1,4-dien-2-ol (CID 126639576) is (3E,4E)-6-(azepan-4-yl)-3-ethylidene-4,5-dimethylhexa-1,4-dien-2-ol.
What is the SMILES notation for (3E,4E)-6-(azepan-4-yl)-3-ethylidene-4,5-dimethylhexa-1,4-dien-2-ol?
The canonical SMILES for (3E,4E)-6-(azepan-4-yl)-3-ethylidene-4,5-dimethylhexa-1,4-dien-2-ol is C=C(O)C(=C/C)/C(C)=C(\C)CC1CCCNCC1.
What is the InChIKey of (3E,4E)-6-(azepan-4-yl)-3-ethylidene-4,5-dimethylhexa-1,4-dien-2-ol?
The InChIKey is DSEKVWIPEZHXMS-GUTDMRFLSA-N. The full InChI is InChI=1S/C16H27NO/c1-5-16(14(4)18)13(3)12(2)11-15-7-6-9-17-10-8-15/h5,15,17-18H,4,6-11H2,1-3H3/b13-12+,16-5+.
What are the key properties of (3E,4E)-6-(azepan-4-yl)-3-ethylidene-4,5-dimethylhexa-1,4-dien-2-ol?
(3E,4E)-6-(azepan-4-yl)-3-ethylidene-4,5-dimethylhexa-1,4-dien-2-ol has a molecular weight of 249.40 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4E)-6-(azepan-4-yl)-3-ethylidene-4,5-dimethylhexa-1,4-dien-2-ol is sourced from PubChem (CID 126639576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).