3-but-1-en-2-yl-8-methylidene-9-(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-3-azaspiro[5.5]undecan-10-one

C24H35NO — CID 139477976

IUPAC3-but-1-en-2-yl-8-methylidene-9-(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-3-azaspiro[5.5]undecan-10-one
SMILESC=C1CC2(CCN(C(=C)CC)CC2)CC(=O)C1C1=C(C)C=C(C)CC1C
InChIInChI=1S/C24H35NO/c1-7-20(6)25-10-8-24(9-11-25)14-19(5)23(21(26)15-24)22-17(3)12-16(2)13-18(22)4/h12,18,23H,5-11,13-15H2,1-4H3
InChIKeyCUJWUQLEMANAOV-UHFFFAOYSA-N
MW353.55 g/mol
LogP5.83
Rot. Bonds3

About 3-but-1-en-2-yl-8-methylidene-9-(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-3-azaspiro[5.5]undecan-10-one

3-but-1-en-2-yl-8-methylidene-9-(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-3-azaspiro[5.5]undecan-10-one (PubChem CID 139477976) has the molecular formula C24H35NO and a molecular weight of 353.55 g/mol. Its IUPAC name is 3-but-1-en-2-yl-8-methylidene-9-(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-3-azaspiro[5.5]undecan-10-one.

Molecular Properties

Compound Name3-but-1-en-2-yl-8-methylidene-9-(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-3-azaspiro[5.5]undecan-10-one
PubChem CID139477976
Molecular FormulaC24H35NO
Molecular Weight353.55 g/mol
Exact Mass353.27
IUPAC Name3-but-1-en-2-yl-8-methylidene-9-(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-3-azaspiro[5.5]undecan-10-one
SMILESC=C1CC2(CCN(C(=C)CC)CC2)CC(=O)C1C1=C(C)C=C(C)CC1C
InChIInChI=1S/C24H35NO/c1-7-20(6)25-10-8-24(9-11-25)14-19(5)23(21(26)15-24)22-17(3)12-16(2)13-18(22)4/h12,18,23H,5-11,13-15H2,1-4H3
InChIKeyCUJWUQLEMANAOV-UHFFFAOYSA-N
XLogP5.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.55
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-1-en-2-yl-8-methylidene-9-(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-3-azaspiro[5.5]undecan-10-one?
The IUPAC name of 3-but-1-en-2-yl-8-methylidene-9-(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-3-azaspiro[5.5]undecan-10-one (CID 139477976) is 3-but-1-en-2-yl-8-methylidene-9-(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-3-azaspiro[5.5]undecan-10-one.
What is the SMILES notation for 3-but-1-en-2-yl-8-methylidene-9-(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-3-azaspiro[5.5]undecan-10-one?
The canonical SMILES for 3-but-1-en-2-yl-8-methylidene-9-(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-3-azaspiro[5.5]undecan-10-one is C=C1CC2(CCN(C(=C)CC)CC2)CC(=O)C1C1=C(C)C=C(C)CC1C.
What is the InChIKey of 3-but-1-en-2-yl-8-methylidene-9-(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-3-azaspiro[5.5]undecan-10-one?
The InChIKey is CUJWUQLEMANAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO/c1-7-20(6)25-10-8-24(9-11-25)14-19(5)23(21(26)15-24)22-17(3)12-16(2)13-18(22)4/h12,18,23H,5-11,13-15H2,1-4H3.
What are the key properties of 3-but-1-en-2-yl-8-methylidene-9-(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-3-azaspiro[5.5]undecan-10-one?
3-but-1-en-2-yl-8-methylidene-9-(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-3-azaspiro[5.5]undecan-10-one has a molecular weight of 353.55 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-1-en-2-yl-8-methylidene-9-(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-3-azaspiro[5.5]undecan-10-one is sourced from PubChem (CID 139477976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).