3-methyl-4-(2-methylidenebutyl)-1,4-oxazepane

C11H21NO — CID 130693519

IUPAC3-methyl-4-(2-methylidenebutyl)-1,4-oxazepane
SMILESC=C(CC)CN1CCCOCC1C
InChIInChI=1S/C11H21NO/c1-4-10(2)8-12-6-5-7-13-9-11(12)3/h11H,2,4-9H2,1,3H3
InChIKeyUGMJGZBVYPBUKZ-UHFFFAOYSA-N
MW183.29 g/mol
LogP2.06
Rot. Bonds3

About 3-methyl-4-(2-methylidenebutyl)-1,4-oxazepane

3-methyl-4-(2-methylidenebutyl)-1,4-oxazepane (PubChem CID 130693519) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is 3-methyl-4-(2-methylidenebutyl)-1,4-oxazepane.

Molecular Properties

Compound Name3-methyl-4-(2-methylidenebutyl)-1,4-oxazepane
PubChem CID130693519
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name3-methyl-4-(2-methylidenebutyl)-1,4-oxazepane
SMILESC=C(CC)CN1CCCOCC1C
InChIInChI=1S/C11H21NO/c1-4-10(2)8-12-6-5-7-13-9-11(12)3/h11H,2,4-9H2,1,3H3
InChIKeyUGMJGZBVYPBUKZ-UHFFFAOYSA-N
XLogP2.06
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromoprop-2-enyl)-3-methyl-1,4-oxazepane
CID 130739918
2-[(3-methylmorpholin-4-yl)methyl]prop-2-ene-1-thiol
CID 103073288
2,3-dimethyl-4-(2-methylidenebutyl)morpholine
CID 131132113
2-(3-methylmorpholin-4-yl)ethanol
CID 43542486
2-[(3S)-3-methylmorpholin-4-yl]ethanol
CID 67078018
2-(methylamino)-3-(3-methyl-1,4-oxazepan-4-yl)propanenitrile
CID 131197800
4-(2-fluorobutyl)-3-methylmorpholine
CID 131089000
(2R)-1-(3-methylmorpholin-4-yl)butan-2-amine
CID 130522087
3-(3-methylmorpholin-4-yl)propanoic acid
CID 43542324
(3R)-3,4-dimethyl-1,4-oxazepane
CID 67472015
[(2S)-1-(2-methylidenebutyl)pyrrolidin-2-yl]methanol
CID 66261614
(3R)-3,4-dimethyl-1,4-oxazepane;ethane
CID 178147511

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methylidenebutyl)-1,4-oxazepane?
The IUPAC name of 3-methyl-4-(2-methylidenebutyl)-1,4-oxazepane (CID 130693519) is 3-methyl-4-(2-methylidenebutyl)-1,4-oxazepane.
What is the SMILES notation for 3-methyl-4-(2-methylidenebutyl)-1,4-oxazepane?
The canonical SMILES for 3-methyl-4-(2-methylidenebutyl)-1,4-oxazepane is C=C(CC)CN1CCCOCC1C.
What is the InChIKey of 3-methyl-4-(2-methylidenebutyl)-1,4-oxazepane?
The InChIKey is UGMJGZBVYPBUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO/c1-4-10(2)8-12-6-5-7-13-9-11(12)3/h11H,2,4-9H2,1,3H3.
What are the key properties of 3-methyl-4-(2-methylidenebutyl)-1,4-oxazepane?
3-methyl-4-(2-methylidenebutyl)-1,4-oxazepane has a molecular weight of 183.29 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methylidenebutyl)-1,4-oxazepane is sourced from PubChem (CID 130693519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).