1-[4-[(3Z)-3,5-dimethylhexa-1,3,5-trien-2-yl]oxybutyl]azepane

C18H31NO — CID 144586263

IUPAC1-[4-[(3Z)-3,5-dimethylhexa-1,3,5-trien-2-yl]oxybutyl]azepane
SMILESC=C(C)/C=C(/C)C(=C)OCCCCN1CCCCCC1
InChIInChI=1S/C18H31NO/c1-16(2)15-17(3)18(4)20-14-10-9-13-19-11-7-5-6-8-12-19/h15H,1,4-14H2,2-3H3/b17-15-
InChIKeyOPTVVAXKMQWMBK-ICFOKQHNSA-N
MW277.45 g/mol
LogP4.70
Rot. Bonds8

About 1-[4-[(3Z)-3,5-dimethylhexa-1,3,5-trien-2-yl]oxybutyl]azepane

1-[4-[(3Z)-3,5-dimethylhexa-1,3,5-trien-2-yl]oxybutyl]azepane (PubChem CID 144586263) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 1-[4-[(3Z)-3,5-dimethylhexa-1,3,5-trien-2-yl]oxybutyl]azepane.

Molecular Properties

Compound Name1-[4-[(3Z)-3,5-dimethylhexa-1,3,5-trien-2-yl]oxybutyl]azepane
PubChem CID144586263
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name1-[4-[(3Z)-3,5-dimethylhexa-1,3,5-trien-2-yl]oxybutyl]azepane
SMILESC=C(C)/C=C(/C)C(=C)OCCCCN1CCCCCC1
InChIInChI=1S/C18H31NO/c1-16(2)15-17(3)18(4)20-14-10-9-13-19-11-7-5-6-8-12-19/h15H,1,4-14H2,2-3H3/b17-15-
InChIKeyOPTVVAXKMQWMBK-ICFOKQHNSA-N
XLogP4.70
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3Z)-3,5-dimethylhexa-1,3,5-trien-2-yl]oxybutyl]azepane?
The IUPAC name of 1-[4-[(3Z)-3,5-dimethylhexa-1,3,5-trien-2-yl]oxybutyl]azepane (CID 144586263) is 1-[4-[(3Z)-3,5-dimethylhexa-1,3,5-trien-2-yl]oxybutyl]azepane.
What is the SMILES notation for 1-[4-[(3Z)-3,5-dimethylhexa-1,3,5-trien-2-yl]oxybutyl]azepane?
The canonical SMILES for 1-[4-[(3Z)-3,5-dimethylhexa-1,3,5-trien-2-yl]oxybutyl]azepane is C=C(C)/C=C(/C)C(=C)OCCCCN1CCCCCC1.
What is the InChIKey of 1-[4-[(3Z)-3,5-dimethylhexa-1,3,5-trien-2-yl]oxybutyl]azepane?
The InChIKey is OPTVVAXKMQWMBK-ICFOKQHNSA-N. The full InChI is InChI=1S/C18H31NO/c1-16(2)15-17(3)18(4)20-14-10-9-13-19-11-7-5-6-8-12-19/h15H,1,4-14H2,2-3H3/b17-15-.
What are the key properties of 1-[4-[(3Z)-3,5-dimethylhexa-1,3,5-trien-2-yl]oxybutyl]azepane?
1-[4-[(3Z)-3,5-dimethylhexa-1,3,5-trien-2-yl]oxybutyl]azepane has a molecular weight of 277.45 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3Z)-3,5-dimethylhexa-1,3,5-trien-2-yl]oxybutyl]azepane is sourced from PubChem (CID 144586263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).