3-[(2Z,4E)-3-methylhepta-2,4-dien-4-yl]oxyazetidine

C11H19NO — CID 88614288

IUPAC3-[(2Z,4E)-3-methylhepta-2,4-dien-4-yl]oxyazetidine
SMILESC/C=C(C)\C(=C/CC)OC1CNC1
InChIInChI=1S/C11H19NO/c1-4-6-11(9(3)5-2)13-10-7-12-8-10/h5-6,10,12H,4,7-8H2,1-3H3/b9-5-,11-6+
InChIKeyPEVLWBDBTUASOS-YCQMDOFOSA-N
MW181.28 g/mol
LogP2.23
Rot. Bonds4

About 3-[(2Z,4E)-3-methylhepta-2,4-dien-4-yl]oxyazetidine

3-[(2Z,4E)-3-methylhepta-2,4-dien-4-yl]oxyazetidine (PubChem CID 88614288) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 3-[(2Z,4E)-3-methylhepta-2,4-dien-4-yl]oxyazetidine.

Molecular Properties

Compound Name3-[(2Z,4E)-3-methylhepta-2,4-dien-4-yl]oxyazetidine
PubChem CID88614288
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name3-[(2Z,4E)-3-methylhepta-2,4-dien-4-yl]oxyazetidine
SMILESC/C=C(C)\C(=C/CC)OC1CNC1
InChIInChI=1S/C11H19NO/c1-4-6-11(9(3)5-2)13-10-7-12-8-10/h5-6,10,12H,4,7-8H2,1-3H3/b9-5-,11-6+
InChIKeyPEVLWBDBTUASOS-YCQMDOFOSA-N
XLogP2.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[(2E,4E)-1,1,1-trifluoro-2-methylhepta-2,4-dien-4-yl]oxyazetidine
CID 89289287
3-(3,5-Difluorocyclohexa-1,5-dien-1-yl)oxyazetidine
CID 173638612
2-[(1E,3E,5E,7E)-1-fluoro-9-methylideneundeca-1,3,5,7-tetraen-4-yl]oxy-N-methylpropan-1-amine
CID 156867916
(1Z,3Z)-5-(azetidin-3-yloxy)-3-methylhexa-1,3,5-trien-1-amine
CID 89355272
2-[1-(2-methoxycyclohexa-1,5-dien-1-yl)ethoxy]-N-methylethanamine
CID 89688709
N-methyl-2-(4-methylcyclohexa-2,4-dien-1-yl)oxyethanamine
CID 123439096
N-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)oxyethanamine
CID 123770200
2-(4-ethylcyclohepta-2,4,6-trien-1-yl)oxy-N-methylethanamine
CID 142068009
ethane;(2S)-2-(6-methylcyclohepta-1,4,6-trien-1-yl)oxypropan-1-amine;molecular hydrogen
CID 142391072
ethane;N-ethyl-2-(4-methylcyclohepta-1,3,6-trien-1-yl)oxyethanamine
CID 143935670
6,7-bis[(Z)-prop-1-enyl]-2,3,4,5-tetrahydro-1,4-oxazepine;ethane
CID 145240099
ethane;N-methyl-2-(6-propylcyclohepta-1,4,6-trien-1-yl)oxyethanamine;molecular hydrogen
CID 145261920

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z,4E)-3-methylhepta-2,4-dien-4-yl]oxyazetidine?
The IUPAC name of 3-[(2Z,4E)-3-methylhepta-2,4-dien-4-yl]oxyazetidine (CID 88614288) is 3-[(2Z,4E)-3-methylhepta-2,4-dien-4-yl]oxyazetidine.
What is the SMILES notation for 3-[(2Z,4E)-3-methylhepta-2,4-dien-4-yl]oxyazetidine?
The canonical SMILES for 3-[(2Z,4E)-3-methylhepta-2,4-dien-4-yl]oxyazetidine is C/C=C(C)\C(=C/CC)OC1CNC1.
What is the InChIKey of 3-[(2Z,4E)-3-methylhepta-2,4-dien-4-yl]oxyazetidine?
The InChIKey is PEVLWBDBTUASOS-YCQMDOFOSA-N. The full InChI is InChI=1S/C11H19NO/c1-4-6-11(9(3)5-2)13-10-7-12-8-10/h5-6,10,12H,4,7-8H2,1-3H3/b9-5-,11-6+.
What are the key properties of 3-[(2Z,4E)-3-methylhepta-2,4-dien-4-yl]oxyazetidine?
3-[(2Z,4E)-3-methylhepta-2,4-dien-4-yl]oxyazetidine has a molecular weight of 181.28 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z,4E)-3-methylhepta-2,4-dien-4-yl]oxyazetidine is sourced from PubChem (CID 88614288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).