3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypyrrolidine

C11H17NO — CID 144756159

IUPAC3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypyrrolidine
SMILESC=C(C)/C=C\C(=C)OC1CCNC1
InChIInChI=1S/C11H17NO/c1-9(2)4-5-10(3)13-11-6-7-12-8-11/h4-5,11-12H,1,3,6-8H2,2H3/b5-4-
InChIKeyFDESOECPEZXUSM-PLNGDYQASA-N
MW179.26 g/mol
LogP2.01
Rot. Bonds4

About 3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypyrrolidine

3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypyrrolidine (PubChem CID 144756159) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypyrrolidine.

Molecular Properties

Compound Name3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypyrrolidine
PubChem CID144756159
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypyrrolidine
SMILESC=C(C)/C=C\C(=C)OC1CCNC1
InChIInChI=1S/C11H17NO/c1-9(2)4-5-10(3)13-11-6-7-12-8-11/h4-5,11-12H,1,3,6-8H2,2H3/b5-4-
InChIKeyFDESOECPEZXUSM-PLNGDYQASA-N
XLogP2.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.01
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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Frequently Asked Questions

What is the IUPAC name of 3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypyrrolidine?
The IUPAC name of 3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypyrrolidine (CID 144756159) is 3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypyrrolidine.
What is the SMILES notation for 3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypyrrolidine?
The canonical SMILES for 3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypyrrolidine is C=C(C)/C=C\C(=C)OC1CCNC1.
What is the InChIKey of 3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypyrrolidine?
The InChIKey is FDESOECPEZXUSM-PLNGDYQASA-N. The full InChI is InChI=1S/C11H17NO/c1-9(2)4-5-10(3)13-11-6-7-12-8-11/h4-5,11-12H,1,3,6-8H2,2H3/b5-4-.
What are the key properties of 3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypyrrolidine?
3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypyrrolidine has a molecular weight of 179.26 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypyrrolidine is sourced from PubChem (CID 144756159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).