7-tert-butyl-6-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-6-azaspiro[2.5]octane

C19H33NO — CID 131966914

IUPAC7-tert-butyl-6-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-6-azaspiro[2.5]octane
SMILESC/C=C\C(=C/C)OCCN1CCC2(CC2)CC1C(C)(C)C
InChIInChI=1S/C19H33NO/c1-6-8-16(7-2)21-14-13-20-12-11-19(9-10-19)15-17(20)18(3,4)5/h6-8,17H,9-15H2,1-5H3/b8-6-,16-7+
InChIKeyIARFCCUVTCUPAP-JVTGKPJRSA-N
MW291.48 g/mol
LogP4.77
Rot. Bonds5

About 7-tert-butyl-6-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-6-azaspiro[2.5]octane

7-tert-butyl-6-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-6-azaspiro[2.5]octane (PubChem CID 131966914) has the molecular formula C19H33NO and a molecular weight of 291.48 g/mol. Its IUPAC name is 7-tert-butyl-6-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-6-azaspiro[2.5]octane.

Molecular Properties

Compound Name7-tert-butyl-6-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-6-azaspiro[2.5]octane
PubChem CID131966914
Molecular FormulaC19H33NO
Molecular Weight291.48 g/mol
Exact Mass291.26
IUPAC Name7-tert-butyl-6-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-6-azaspiro[2.5]octane
SMILESC/C=C\C(=C/C)OCCN1CCC2(CC2)CC1C(C)(C)C
InChIInChI=1S/C19H33NO/c1-6-8-16(7-2)21-14-13-20-12-11-19(9-10-19)15-17(20)18(3,4)5/h6-8,17H,9-15H2,1-5H3/b8-6-,16-7+
InChIKeyIARFCCUVTCUPAP-JVTGKPJRSA-N
XLogP4.77
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.48
LogP ≤ 54.77
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'}

Analyze 7-tert-butyl-6-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-6-azaspiro[2.5]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-6-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-6-azaspiro[2.5]octane?
The IUPAC name of 7-tert-butyl-6-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-6-azaspiro[2.5]octane (CID 131966914) is 7-tert-butyl-6-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-6-azaspiro[2.5]octane.
What is the SMILES notation for 7-tert-butyl-6-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-6-azaspiro[2.5]octane?
The canonical SMILES for 7-tert-butyl-6-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-6-azaspiro[2.5]octane is C/C=C\C(=C/C)OCCN1CCC2(CC2)CC1C(C)(C)C.
What is the InChIKey of 7-tert-butyl-6-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-6-azaspiro[2.5]octane?
The InChIKey is IARFCCUVTCUPAP-JVTGKPJRSA-N. The full InChI is InChI=1S/C19H33NO/c1-6-8-16(7-2)21-14-13-20-12-11-19(9-10-19)15-17(20)18(3,4)5/h6-8,17H,9-15H2,1-5H3/b8-6-,16-7+.
What are the key properties of 7-tert-butyl-6-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-6-azaspiro[2.5]octane?
7-tert-butyl-6-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-6-azaspiro[2.5]octane has a molecular weight of 291.48 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-6-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-6-azaspiro[2.5]octane is sourced from PubChem (CID 131966914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).