4-methylideneazepane-3-carbaldehyde;propane

C11H21NO — CID 142183855

IUPAC4-methylideneazepane-3-carbaldehyde;propane
SMILESC=C1CCCNCC1C=O.CCC
InChIInChI=1S/C8H13NO.C3H8/c1-7-3-2-4-9-5-8(7)6-10;1-3-2/h6,8-9H,1-5H2;3H2,1-2H3
InChIKeyBUSOPECBWDXUDU-UHFFFAOYSA-N
MW183.29 g/mol
LogP2.16
Rot. Bonds1

About 4-methylideneazepane-3-carbaldehyde;propane

4-methylideneazepane-3-carbaldehyde;propane (PubChem CID 142183855) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is 4-methylideneazepane-3-carbaldehyde;propane.

Molecular Properties

Compound Name4-methylideneazepane-3-carbaldehyde;propane
PubChem CID142183855
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name4-methylideneazepane-3-carbaldehyde;propane
SMILESC=C1CCCNCC1C=O.CCC
InChIInChI=1S/C8H13NO.C3H8/c1-7-3-2-4-9-5-8(7)6-10;1-3-2/h6,8-9H,1-5H2;3H2,1-2H3
InChIKeyBUSOPECBWDXUDU-UHFFFAOYSA-N
XLogP2.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methylideneazepane-3-carbaldehyde
CID 142183856
ethane;piperidine-3-carbaldehyde;propane
CID 145347088
4-methylidenepiperidin-3-ol
CID 70262257
5-methylideneazocane
CID 123603396
(3R)-piperidine-3-carbaldehyde;dihydrochloride
CID 138683513
2-methyl-3-(2-methylidenecyclopentyl)prop-2-enoic acid
CID 152759780
7-methylidene-1,2,3,4,6,8,9,9a-octahydropyrido[1,2-a]pyrazine-6-carbaldehyde;hydrochloride
CID 155344836
ethyl (3R)-4-oxoazepane-3-carboxylate
CID 34178972
3-ethylazepane;2-methylpropanal
CID 145487003
2-methoxy-2-piperidin-3-ylpropanal
CID 105434789
3-[ethenyl(propan-2-yl)amino]azepan-4-one
CID 155699816
ethyl 4-oxoazepane-3-carboxylate;hydrochloride
CID 22386148

Frequently Asked Questions

What is the IUPAC name of 4-methylideneazepane-3-carbaldehyde;propane?
The IUPAC name of 4-methylideneazepane-3-carbaldehyde;propane (CID 142183855) is 4-methylideneazepane-3-carbaldehyde;propane.
What is the SMILES notation for 4-methylideneazepane-3-carbaldehyde;propane?
The canonical SMILES for 4-methylideneazepane-3-carbaldehyde;propane is C=C1CCCNCC1C=O.CCC.
What is the InChIKey of 4-methylideneazepane-3-carbaldehyde;propane?
The InChIKey is BUSOPECBWDXUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO.C3H8/c1-7-3-2-4-9-5-8(7)6-10;1-3-2/h6,8-9H,1-5H2;3H2,1-2H3.
What are the key properties of 4-methylideneazepane-3-carbaldehyde;propane?
4-methylideneazepane-3-carbaldehyde;propane has a molecular weight of 183.29 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylideneazepane-3-carbaldehyde;propane is sourced from PubChem (CID 142183855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).