1-[2-(2-chloro-4-ethylhexa-2,4-dien-3-yl)oxyethyl]azepane

C16H28ClNO — CID 123511039

IUPAC1-[2-(2-chloro-4-ethylhexa-2,4-dien-3-yl)oxyethyl]azepane
SMILESCC=C(CC)C(OCCN1CCCCCC1)=C(C)Cl
InChIInChI=1S/C16H28ClNO/c1-4-15(5-2)16(14(3)17)19-13-12-18-10-8-6-7-9-11-18/h4H,5-13H2,1-3H3
InChIKeyVQFUEMIGTOYHKK-UHFFFAOYSA-N
MW285.86 g/mol
LogP4.71
Rot. Bonds6

About 1-[2-(2-chloro-4-ethylhexa-2,4-dien-3-yl)oxyethyl]azepane

1-[2-(2-chloro-4-ethylhexa-2,4-dien-3-yl)oxyethyl]azepane (PubChem CID 123511039) has the molecular formula C16H28ClNO and a molecular weight of 285.86 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-ethylhexa-2,4-dien-3-yl)oxyethyl]azepane.

Molecular Properties

Compound Name1-[2-(2-chloro-4-ethylhexa-2,4-dien-3-yl)oxyethyl]azepane
PubChem CID123511039
Molecular FormulaC16H28ClNO
Molecular Weight285.86 g/mol
Exact Mass285.19
IUPAC Name1-[2-(2-chloro-4-ethylhexa-2,4-dien-3-yl)oxyethyl]azepane
SMILESCC=C(CC)C(OCCN1CCCCCC1)=C(C)Cl
InChIInChI=1S/C16H28ClNO/c1-4-15(5-2)16(14(3)17)19-13-12-18-10-8-6-7-9-11-18/h4H,5-13H2,1-3H3
InChIKeyVQFUEMIGTOYHKK-UHFFFAOYSA-N
XLogP4.71
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.86
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 88539023
2-piperidin-1-ylethyl heptadecanoate
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2-piperidin-1-ylethyl 2-chloroacetate
CID 12849131
2-piperidin-1-ylethyl 2-methylbutanoate
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1-[2-[(E)-3-ethylpent-3-enoxy]ethyl]pyrrolidine
CID 142237083
(2E,4E)-2-ethyl-5-[2-[methyl(2-piperidin-1-ylethyl)amino]ethoxy]hexa-2,4-dienoic acid
CID 142036467
1-(2-ethoxyethyl)piperidine
CID 22622871
bis(2-piperidin-1-ylethyl) butanedioate
CID 71369193
4-O-[2-(azepan-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 90453515
N-(2-piperidin-1-ylethoxy)acetamide
CID 110642863

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-4-ethylhexa-2,4-dien-3-yl)oxyethyl]azepane?
The IUPAC name of 1-[2-(2-chloro-4-ethylhexa-2,4-dien-3-yl)oxyethyl]azepane (CID 123511039) is 1-[2-(2-chloro-4-ethylhexa-2,4-dien-3-yl)oxyethyl]azepane.
What is the SMILES notation for 1-[2-(2-chloro-4-ethylhexa-2,4-dien-3-yl)oxyethyl]azepane?
The canonical SMILES for 1-[2-(2-chloro-4-ethylhexa-2,4-dien-3-yl)oxyethyl]azepane is CC=C(CC)C(OCCN1CCCCCC1)=C(C)Cl.
What is the InChIKey of 1-[2-(2-chloro-4-ethylhexa-2,4-dien-3-yl)oxyethyl]azepane?
The InChIKey is VQFUEMIGTOYHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClNO/c1-4-15(5-2)16(14(3)17)19-13-12-18-10-8-6-7-9-11-18/h4H,5-13H2,1-3H3.
What are the key properties of 1-[2-(2-chloro-4-ethylhexa-2,4-dien-3-yl)oxyethyl]azepane?
1-[2-(2-chloro-4-ethylhexa-2,4-dien-3-yl)oxyethyl]azepane has a molecular weight of 285.86 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-4-ethylhexa-2,4-dien-3-yl)oxyethyl]azepane is sourced from PubChem (CID 123511039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).