buta-1,3-diene;ethane;4-methyl-1,4-oxazepane

C12H25NO — CID 142311496

IUPACbuta-1,3-diene;ethane;4-methyl-1,4-oxazepane
SMILESC=CC=C.CC.CN1CCCOCC1
InChIInChI=1S/C6H13NO.C4H6.C2H6/c1-7-3-2-5-8-6-4-7;1-3-4-2;1-2/h2-6H2,1H3;3-4H,1-2H2;1-2H3
InChIKeyUNHWIYVRHUDBCA-UHFFFAOYSA-N
MW199.34 g/mol
LogP2.72
Rot. Bonds1

About buta-1,3-diene;ethane;4-methyl-1,4-oxazepane

buta-1,3-diene;ethane;4-methyl-1,4-oxazepane (PubChem CID 142311496) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is buta-1,3-diene;ethane;4-methyl-1,4-oxazepane.

Molecular Properties

Compound Namebuta-1,3-diene;ethane;4-methyl-1,4-oxazepane
PubChem CID142311496
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Namebuta-1,3-diene;ethane;4-methyl-1,4-oxazepane
SMILESC=CC=C.CC.CN1CCCOCC1
InChIInChI=1S/C6H13NO.C4H6.C2H6/c1-7-3-2-5-8-6-4-7;1-3-4-2;1-2/h2-6H2,1H3;3-4H,1-2H2;1-2H3
InChIKeyUNHWIYVRHUDBCA-UHFFFAOYSA-N
XLogP2.72
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 59020799
ethane;4-methylmorpholine
CID 54432133
5-methyl-1-oxa-5-azacycloundecane
CID 123548674
19-methyl-1,4,7,10,13,16-hexaoxa-19-azacyclohenicosane
CID 6612303
4-methylmorpholine;4-methyl-1,4-oxazepane;1-methylpyrrolidine;bis(4-methylthiomorpholine)
CID 165009965
10,21-dimethyl-1,3,6,14,17-pentaoxa-10,21-diazacyclotetracosane
CID 18341079
6-methyl-1-oxa-6-azacycloundecane
CID 123668114
lithium;4-methylmorpholine;chloride
CID 172748649
1,4-dimethylpiperazine;methanamine;4-methylmorpholine;1-methylpiperidine;1-methylpyrrolidine
CID 158044460
5,11-dimethyl-1-oxa-5,8,11-triazacyclotetradecane
CID 20610192
4,13-dimethyl-7,10,19,24-tetraoxa-1,4,13,16-tetrazabicyclo[14.5.5]hexacosane
CID 174301861
butane;bis(4-methylmorpholine)
CID 159010392

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;ethane;4-methyl-1,4-oxazepane?
The IUPAC name of buta-1,3-diene;ethane;4-methyl-1,4-oxazepane (CID 142311496) is buta-1,3-diene;ethane;4-methyl-1,4-oxazepane.
What is the SMILES notation for buta-1,3-diene;ethane;4-methyl-1,4-oxazepane?
The canonical SMILES for buta-1,3-diene;ethane;4-methyl-1,4-oxazepane is C=CC=C.CC.CN1CCCOCC1.
What is the InChIKey of buta-1,3-diene;ethane;4-methyl-1,4-oxazepane?
The InChIKey is UNHWIYVRHUDBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO.C4H6.C2H6/c1-7-3-2-5-8-6-4-7;1-3-4-2;1-2/h2-6H2,1H3;3-4H,1-2H2;1-2H3.
What are the key properties of buta-1,3-diene;ethane;4-methyl-1,4-oxazepane?
buta-1,3-diene;ethane;4-methyl-1,4-oxazepane has a molecular weight of 199.34 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;ethane;4-methyl-1,4-oxazepane is sourced from PubChem (CID 142311496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).