6-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyethyl]-7-propan-2-yl-6-azaspiro[2.5]octane

C19H31NO — CID 131966916

IUPAC6-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyethyl]-7-propan-2-yl-6-azaspiro[2.5]octane
SMILESC=C/C=C\C(=C/C)OCCN1CCC2(CC2)CC1C(C)C
InChIInChI=1S/C19H31NO/c1-5-7-8-17(6-2)21-14-13-20-12-11-19(9-10-19)15-18(20)16(3)4/h5-8,16,18H,1,9-15H2,2-4H3/b8-7-,17-6+
InChIKeyGYNWDVRVTYYJOT-BMYGCAFRSA-N
MW289.46 g/mol
LogP4.55
Rot. Bonds7

About 6-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyethyl]-7-propan-2-yl-6-azaspiro[2.5]octane

6-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyethyl]-7-propan-2-yl-6-azaspiro[2.5]octane (PubChem CID 131966916) has the molecular formula C19H31NO and a molecular weight of 289.46 g/mol. Its IUPAC name is 6-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyethyl]-7-propan-2-yl-6-azaspiro[2.5]octane.

Molecular Properties

Compound Name6-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyethyl]-7-propan-2-yl-6-azaspiro[2.5]octane
PubChem CID131966916
Molecular FormulaC19H31NO
Molecular Weight289.46 g/mol
Exact Mass289.24
IUPAC Name6-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyethyl]-7-propan-2-yl-6-azaspiro[2.5]octane
SMILESC=C/C=C\C(=C/C)OCCN1CCC2(CC2)CC1C(C)C
InChIInChI=1S/C19H31NO/c1-5-7-8-17(6-2)21-14-13-20-12-11-19(9-10-19)15-18(20)16(3)4/h5-8,16,18H,1,9-15H2,2-4H3/b8-7-,17-6+
InChIKeyGYNWDVRVTYYJOT-BMYGCAFRSA-N
XLogP4.55
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.46
LogP ≤ 54.55
H-Bond Donors ≤ 50
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 6-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyethyl]-7-propan-2-yl-6-azaspiro[2.5]octane?
The IUPAC name of 6-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyethyl]-7-propan-2-yl-6-azaspiro[2.5]octane (CID 131966916) is 6-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyethyl]-7-propan-2-yl-6-azaspiro[2.5]octane.
What is the SMILES notation for 6-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyethyl]-7-propan-2-yl-6-azaspiro[2.5]octane?
The canonical SMILES for 6-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyethyl]-7-propan-2-yl-6-azaspiro[2.5]octane is C=C/C=C\C(=C/C)OCCN1CCC2(CC2)CC1C(C)C.
What is the InChIKey of 6-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyethyl]-7-propan-2-yl-6-azaspiro[2.5]octane?
The InChIKey is GYNWDVRVTYYJOT-BMYGCAFRSA-N. The full InChI is InChI=1S/C19H31NO/c1-5-7-8-17(6-2)21-14-13-20-12-11-19(9-10-19)15-18(20)16(3)4/h5-8,16,18H,1,9-15H2,2-4H3/b8-7-,17-6+.
What are the key properties of 6-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyethyl]-7-propan-2-yl-6-azaspiro[2.5]octane?
6-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyethyl]-7-propan-2-yl-6-azaspiro[2.5]octane has a molecular weight of 289.46 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyethyl]-7-propan-2-yl-6-azaspiro[2.5]octane is sourced from PubChem (CID 131966916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).