(4E)-4-(2-methoxyethylidene)azepane

C9H17NO — CID 115012104

IUPAC(4E)-4-(2-methoxyethylidene)azepane
SMILESCOC/C=C1\CCCNCC1
InChIInChI=1S/C9H17NO/c1-11-8-5-9-3-2-6-10-7-4-9/h5,10H,2-4,6-8H2,1H3/b9-5+
InChIKeyPBTLSQBASHWFTL-WEVVVXLNSA-N
MW155.24 g/mol
LogP1.33
Rot. Bonds2

About (4E)-4-(2-methoxyethylidene)azepane

(4E)-4-(2-methoxyethylidene)azepane (PubChem CID 115012104) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is (4E)-4-(2-methoxyethylidene)azepane.

Molecular Properties

Compound Name(4E)-4-(2-methoxyethylidene)azepane
PubChem CID115012104
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name(4E)-4-(2-methoxyethylidene)azepane
SMILESCOC/C=C1\CCCNCC1
InChIInChI=1S/C9H17NO/c1-11-8-5-9-3-2-6-10-7-4-9/h5,10H,2-4,6-8H2,1H3/b9-5+
InChIKeyPBTLSQBASHWFTL-WEVVVXLNSA-N
XLogP1.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-2-(azepan-4-ylidene)acetate
CID 83846859
3-(2-Methoxyethylidene)-9-azabicyclo[4.2.1]nonane
CID 123404148
(4E)-4-[(3E)-3-methoxyhexa-3,5-dien-2-ylidene]azepane
CID 143148144
(3Z,8E)-7-methoxy-3-methyl-1-azacyclotetradeca-3,8-diene
CID 144515525
N-ethyl-5-methoxy-4-methylpent-3-en-1-amine
CID 79599092
5-methoxy-4-methyl-N-propylpent-3-en-1-amine
CID 79599750
(4Z)-4-[(5-methyloxolan-2-yl)methylidene]azepane
CID 103143070
(4Z)-4-(oxolan-2-ylmethylidene)azepane
CID 103983692
4-(Oxolan-3-ylidene)azepane
CID 103983719
4-(1-Methoxypropan-2-ylidene)azepane
CID 104863211
4-(Oxan-3-ylidene)azepane
CID 107138035
(3E)-3-(2-ethoxyethylidene)piperidine
CID 115012070

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(2-methoxyethylidene)azepane?
The IUPAC name of (4E)-4-(2-methoxyethylidene)azepane (CID 115012104) is (4E)-4-(2-methoxyethylidene)azepane.
What is the SMILES notation for (4E)-4-(2-methoxyethylidene)azepane?
The canonical SMILES for (4E)-4-(2-methoxyethylidene)azepane is COC/C=C1\CCCNCC1.
What is the InChIKey of (4E)-4-(2-methoxyethylidene)azepane?
The InChIKey is PBTLSQBASHWFTL-WEVVVXLNSA-N. The full InChI is InChI=1S/C9H17NO/c1-11-8-5-9-3-2-6-10-7-4-9/h5,10H,2-4,6-8H2,1H3/b9-5+.
What are the key properties of (4E)-4-(2-methoxyethylidene)azepane?
(4E)-4-(2-methoxyethylidene)azepane has a molecular weight of 155.24 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(2-methoxyethylidene)azepane is sourced from PubChem (CID 115012104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).