3-imino-5,5-dimethyl-2-(3,6,7-trimethylideneundeca-4,8,10-trien-2-yl)cyclohexan-1-one

C22H29NO — CID 90711489

IUPAC3-imino-5,5-dimethyl-2-(3,6,7-trimethylideneundeca-4,8,10-trien-2-yl)cyclohexan-1-one
SMILES[H]/N=C1\CC(C)(C)CC(=O)C1C(C)C(=C)C=CC(=C)C(=C)C=CC=C
InChIInChI=1S/C22H29NO/c1-8-9-10-15(2)16(3)11-12-17(4)18(5)21-19(23)13-22(6,7)14-20(21)24/h8-12,18,21,23H,1-4,13-14H2,5-7H3/b10-9?,12-11?,23-19+
InChIKeyAXIYIOJRKFTSAQ-XKBNMCJKSA-N
MW323.48 g/mol
LogP5.61
Rot. Bonds7

About 3-imino-5,5-dimethyl-2-(3,6,7-trimethylideneundeca-4,8,10-trien-2-yl)cyclohexan-1-one

3-imino-5,5-dimethyl-2-(3,6,7-trimethylideneundeca-4,8,10-trien-2-yl)cyclohexan-1-one (PubChem CID 90711489) has the molecular formula C22H29NO and a molecular weight of 323.48 g/mol. Its IUPAC name is 3-imino-5,5-dimethyl-2-(3,6,7-trimethylideneundeca-4,8,10-trien-2-yl)cyclohexan-1-one.

Molecular Properties

Compound Name3-imino-5,5-dimethyl-2-(3,6,7-trimethylideneundeca-4,8,10-trien-2-yl)cyclohexan-1-one
PubChem CID90711489
Molecular FormulaC22H29NO
Molecular Weight323.48 g/mol
Exact Mass323.22
IUPAC Name3-imino-5,5-dimethyl-2-(3,6,7-trimethylideneundeca-4,8,10-trien-2-yl)cyclohexan-1-one
SMILES[H]/N=C1\CC(C)(C)CC(=O)C1C(C)C(=C)C=CC(=C)C(=C)C=CC=C
InChIInChI=1S/C22H29NO/c1-8-9-10-15(2)16(3)11-12-17(4)18(5)21-19(23)13-22(6,7)14-20(21)24/h8-12,18,21,23H,1-4,13-14H2,5-7H3/b10-9?,12-11?,23-19+
InChIKeyAXIYIOJRKFTSAQ-XKBNMCJKSA-N
XLogP5.61
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.48
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-imino-5,5-dimethyl-2-(3,6,7-trimethylideneundeca-4,8,10-trien-2-yl)cyclohexan-1-one with MolForge

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Related Compounds

[2-(6-Oxocyclohexa-2,4-dien-1-yl)cyclohexylidene]azanium
CID 135015036
(9E,12E)-13-ethyl-8-imino-4,9,10,15-tetramethyl-5-(3-methylbut-1-en-2-yl)hexadeca-9,12-dien-2-one
CID 90875133
10-Ethanimidoyl-3,7,11,11-tetramethyldodec-7-ene-2,9-dione
CID 91000485
(E)-8-imino-3-methyl-7-methylideneundec-9-en-2-one
CID 123151880
6-imino-4a-methyl-3,4,5,8a-tetrahydro-2H-naphthalen-1-one
CID 123160987
3-Imino-2-(2-methylhexa-3,5-dienyl)cyclohexan-1-one
CID 123323603
3-(6-Cyclopropylcyclohexa-1,5-dien-1-yl)-4-iminopentan-2-one
CID 123949666
3-Imino-2-(2-methylidenehexa-3,5-dienyl)cyclohexan-1-one
CID 124025671
(Z)-5-(4-iminopentan-2-yl)-5-methyldec-7-en-4-one
CID 129233475
1-[(9S,10S,13R,17S)-3-imino-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 142376058
15-Imino-2,16-dimethyltetracyclo[9.7.0.02,7.012,16]octadeca-6,8-dien-5-one
CID 143166214
4a,7,8-trimethyl-7-propanimidoyl-4,4b,5,6,8,8a-hexahydro-3H-phenanthren-2-one
CID 143166235

Frequently Asked Questions

What is the IUPAC name of 3-imino-5,5-dimethyl-2-(3,6,7-trimethylideneundeca-4,8,10-trien-2-yl)cyclohexan-1-one?
The IUPAC name of 3-imino-5,5-dimethyl-2-(3,6,7-trimethylideneundeca-4,8,10-trien-2-yl)cyclohexan-1-one (CID 90711489) is 3-imino-5,5-dimethyl-2-(3,6,7-trimethylideneundeca-4,8,10-trien-2-yl)cyclohexan-1-one.
What is the SMILES notation for 3-imino-5,5-dimethyl-2-(3,6,7-trimethylideneundeca-4,8,10-trien-2-yl)cyclohexan-1-one?
The canonical SMILES for 3-imino-5,5-dimethyl-2-(3,6,7-trimethylideneundeca-4,8,10-trien-2-yl)cyclohexan-1-one is [H]/N=C1\CC(C)(C)CC(=O)C1C(C)C(=C)C=CC(=C)C(=C)C=CC=C.
What is the InChIKey of 3-imino-5,5-dimethyl-2-(3,6,7-trimethylideneundeca-4,8,10-trien-2-yl)cyclohexan-1-one?
The InChIKey is AXIYIOJRKFTSAQ-XKBNMCJKSA-N. The full InChI is InChI=1S/C22H29NO/c1-8-9-10-15(2)16(3)11-12-17(4)18(5)21-19(23)13-22(6,7)14-20(21)24/h8-12,18,21,23H,1-4,13-14H2,5-7H3/b10-9?,12-11?,23-19+.
What are the key properties of 3-imino-5,5-dimethyl-2-(3,6,7-trimethylideneundeca-4,8,10-trien-2-yl)cyclohexan-1-one?
3-imino-5,5-dimethyl-2-(3,6,7-trimethylideneundeca-4,8,10-trien-2-yl)cyclohexan-1-one has a molecular weight of 323.48 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-5,5-dimethyl-2-(3,6,7-trimethylideneundeca-4,8,10-trien-2-yl)cyclohexan-1-one is sourced from PubChem (CID 90711489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).