(4Z)-4-(oxolan-3-ylmethylidene)azepane

C11H19NO — CID 126844946

IUPAC(4Z)-4-(oxolan-3-ylmethylidene)azepane
SMILESC(=C1/CCCNCC1)\C1CCOC1
InChIInChI=1S/C11H19NO/c1-2-10(3-6-12-5-1)8-11-4-7-13-9-11/h8,11-12H,1-7,9H2/b10-8-
InChIKeyBBTUGSYUTANOTK-NTMALXAHSA-N
MW181.28 g/mol
LogP1.72
Rot. Bonds1

About (4Z)-4-(oxolan-3-ylmethylidene)azepane

(4Z)-4-(oxolan-3-ylmethylidene)azepane (PubChem CID 126844946) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (4Z)-4-(oxolan-3-ylmethylidene)azepane.

Molecular Properties

Compound Name(4Z)-4-(oxolan-3-ylmethylidene)azepane
PubChem CID126844946
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(4Z)-4-(oxolan-3-ylmethylidene)azepane
SMILESC(=C1/CCCNCC1)\C1CCOC1
InChIInChI=1S/C11H19NO/c1-2-10(3-6-12-5-1)8-11-4-7-13-9-11/h8,11-12H,1-7,9H2/b10-8-
InChIKeyBBTUGSYUTANOTK-NTMALXAHSA-N
XLogP1.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.72
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

3-methyl-N-[3-(2,3,6,7-tetrahydrooxepin-4-yl)propyl]butan-1-amine
CID 143543991
2-(cyclohexen-1-yl)-N-(oxolan-3-ylmethyl)ethanamine
CID 43201769
(2Z)-N-(2-methylpropyl)-2-(oxolan-3-ylmethylidene)butan-1-amine
CID 79328800
(2Z)-N-ethyl-2-(oxolan-3-ylmethylidene)butan-1-amine
CID 79329656
(2Z)-2-(oxolan-3-ylmethylidene)-N-propylbutan-1-amine
CID 79330094
(2Z)-3-methyl-2-(oxolan-3-ylmethylidene)-N-propylbutan-1-amine
CID 79338715
(2Z)-3-methyl-N-(2-methylpropyl)-2-(oxolan-3-ylmethylidene)butan-1-amine
CID 79339028
(2Z)-N-ethyl-3-methyl-2-(oxolan-3-ylmethylidene)butan-1-amine
CID 79339957
N-ethyl-4-(oxolan-3-yl)pent-3-en-1-amine
CID 79598320
4-(oxolan-3-yl)-N-propylpent-3-en-1-amine
CID 79598855
N-(2-methylpropyl)-4-(oxolan-3-yl)pent-3-en-1-amine
CID 79606970
(4Z)-4-[3-(oxolan-2-yl)propylidene]azepane
CID 103983622

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(oxolan-3-ylmethylidene)azepane?
The IUPAC name of (4Z)-4-(oxolan-3-ylmethylidene)azepane (CID 126844946) is (4Z)-4-(oxolan-3-ylmethylidene)azepane.
What is the SMILES notation for (4Z)-4-(oxolan-3-ylmethylidene)azepane?
The canonical SMILES for (4Z)-4-(oxolan-3-ylmethylidene)azepane is C(=C1/CCCNCC1)\C1CCOC1.
What is the InChIKey of (4Z)-4-(oxolan-3-ylmethylidene)azepane?
The InChIKey is BBTUGSYUTANOTK-NTMALXAHSA-N. The full InChI is InChI=1S/C11H19NO/c1-2-10(3-6-12-5-1)8-11-4-7-13-9-11/h8,11-12H,1-7,9H2/b10-8-.
What are the key properties of (4Z)-4-(oxolan-3-ylmethylidene)azepane?
(4Z)-4-(oxolan-3-ylmethylidene)azepane has a molecular weight of 181.28 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(oxolan-3-ylmethylidene)azepane is sourced from PubChem (CID 126844946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).