(2E,4E,6Z,8E)-3,7-dimethyl-1-(7-methylidene-5-azaspiro[2.4]heptan-5-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one

C27H37NO — CID 161097023

IUPAC(2E,4E,6Z,8E)-3,7-dimethyl-1-(7-methylidene-5-azaspiro[2.4]heptan-5-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one
SMILESC=C1CN(C(=O)/C=C(C)/C=C/C=C(C)\C=C\C2=C(C)CCCC2(C)C)CC12CC2
InChIInChI=1S/C27H37NO/c1-20(12-13-24-22(3)11-8-14-26(24,5)6)9-7-10-21(2)17-25(29)28-18-23(4)27(19-28)15-16-27/h7,9-10,12-13,17H,4,8,11,14-16,18-19H2,1-3,5-6H3/b10-7+,13-12+,20-9-,21-17+
InChIKeyGIUSRQONOGTORL-PTZNJZDMSA-N
MW391.60 g/mol
LogP6.70
Rot. Bonds5

About (2E,4E,6Z,8E)-3,7-dimethyl-1-(7-methylidene-5-azaspiro[2.4]heptan-5-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one

(2E,4E,6Z,8E)-3,7-dimethyl-1-(7-methylidene-5-azaspiro[2.4]heptan-5-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one (PubChem CID 161097023) has the molecular formula C27H37NO and a molecular weight of 391.60 g/mol. Its IUPAC name is (2E,4E,6Z,8E)-3,7-dimethyl-1-(7-methylidene-5-azaspiro[2.4]heptan-5-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one.

Molecular Properties

Compound Name(2E,4E,6Z,8E)-3,7-dimethyl-1-(7-methylidene-5-azaspiro[2.4]heptan-5-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one
PubChem CID161097023
Molecular FormulaC27H37NO
Molecular Weight391.60 g/mol
Exact Mass391.29
IUPAC Name(2E,4E,6Z,8E)-3,7-dimethyl-1-(7-methylidene-5-azaspiro[2.4]heptan-5-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one
SMILESC=C1CN(C(=O)/C=C(C)/C=C/C=C(C)\C=C\C2=C(C)CCCC2(C)C)CC12CC2
InChIInChI=1S/C27H37NO/c1-20(12-13-24-22(3)11-8-14-26(24,5)6)9-7-10-21(2)17-25(29)28-18-23(4)27(19-28)15-16-27/h7,9-10,12-13,17H,4,8,11,14-16,18-19H2,1-3,5-6H3/b10-7+,13-12+,20-9-,21-17+
InChIKeyGIUSRQONOGTORL-PTZNJZDMSA-N
XLogP6.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.60
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E,6E,8E)-1-(4-hydroxypiperidin-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one
CID 56673340
(2E,4E,6E,8E)-3,7-dimethyl-1-(4-piperidin-1-ylpiperidin-1-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one
CID 71529092
(3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 157286285
(5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 123976151
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl iodide
CID 89435717
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydron
CID 87908258
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;methanol
CID 175522438
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;platinum
CID 87812938
(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 7364357
sodium;(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydride
CID 174585390
3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 24771817
1,3,3-trimethyl-2-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CID 54612003

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6Z,8E)-3,7-dimethyl-1-(7-methylidene-5-azaspiro[2.4]heptan-5-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one?
The IUPAC name of (2E,4E,6Z,8E)-3,7-dimethyl-1-(7-methylidene-5-azaspiro[2.4]heptan-5-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one (CID 161097023) is (2E,4E,6Z,8E)-3,7-dimethyl-1-(7-methylidene-5-azaspiro[2.4]heptan-5-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one.
What is the SMILES notation for (2E,4E,6Z,8E)-3,7-dimethyl-1-(7-methylidene-5-azaspiro[2.4]heptan-5-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one?
The canonical SMILES for (2E,4E,6Z,8E)-3,7-dimethyl-1-(7-methylidene-5-azaspiro[2.4]heptan-5-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one is C=C1CN(C(=O)/C=C(C)/C=C/C=C(C)\C=C\C2=C(C)CCCC2(C)C)CC12CC2.
What is the InChIKey of (2E,4E,6Z,8E)-3,7-dimethyl-1-(7-methylidene-5-azaspiro[2.4]heptan-5-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one?
The InChIKey is GIUSRQONOGTORL-PTZNJZDMSA-N. The full InChI is InChI=1S/C27H37NO/c1-20(12-13-24-22(3)11-8-14-26(24,5)6)9-7-10-21(2)17-25(29)28-18-23(4)27(19-28)15-16-27/h7,9-10,12-13,17H,4,8,11,14-16,18-19H2,1-3,5-6H3/b10-7+,13-12+,20-9-,21-17+.
What are the key properties of (2E,4E,6Z,8E)-3,7-dimethyl-1-(7-methylidene-5-azaspiro[2.4]heptan-5-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one?
(2E,4E,6Z,8E)-3,7-dimethyl-1-(7-methylidene-5-azaspiro[2.4]heptan-5-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one has a molecular weight of 391.60 g/mol, XLogP of 6.70, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6Z,8E)-3,7-dimethyl-1-(7-methylidene-5-azaspiro[2.4]heptan-5-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one is sourced from PubChem (CID 161097023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).