(2E)-2-(10,10-dimethylundecoxymethylidene)-4,4-dimethylcyclohexan-1-one

C22H40O2 — CID 151511488

IUPAC(2E)-2-(10,10-dimethylundecoxymethylidene)-4,4-dimethylcyclohexan-1-one
SMILESCC(C)(C)CCCCCCCCCO/C=C1\CC(C)(C)CCC1=O
InChIInChI=1S/C22H40O2/c1-21(2,3)14-11-9-7-6-8-10-12-16-24-18-19-17-22(4,5)15-13-20(19)23/h18H,6-17H2,1-5H3/b19-18+
InChIKeyPSOLDYQSVRESFA-VHEBQXMUSA-N
MW336.56 g/mol
LogP6.83
Rot. Bonds10

About (2E)-2-(10,10-dimethylundecoxymethylidene)-4,4-dimethylcyclohexan-1-one

(2E)-2-(10,10-dimethylundecoxymethylidene)-4,4-dimethylcyclohexan-1-one (PubChem CID 151511488) has the molecular formula C22H40O2 and a molecular weight of 336.56 g/mol. Its IUPAC name is (2E)-2-(10,10-dimethylundecoxymethylidene)-4,4-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-(10,10-dimethylundecoxymethylidene)-4,4-dimethylcyclohexan-1-one
PubChem CID151511488
Molecular FormulaC22H40O2
Molecular Weight336.56 g/mol
Exact Mass336.30
IUPAC Name(2E)-2-(10,10-dimethylundecoxymethylidene)-4,4-dimethylcyclohexan-1-one
SMILESCC(C)(C)CCCCCCCCCO/C=C1\CC(C)(C)CCC1=O
InChIInChI=1S/C22H40O2/c1-21(2,3)14-11-9-7-6-8-10-12-16-24-18-19-17-22(4,5)15-13-20(19)23/h18H,6-17H2,1-5H3/b19-18+
InChIKeyPSOLDYQSVRESFA-VHEBQXMUSA-N
XLogP6.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-Ethoxy-2-propenyl)-2-methylcyclohexanone
CID 24977073
(2Z)-4-ethyl-2-(methoxymethylidene)-4-methylcyclohexan-1-one
CID 89910737
4-Ethyl-2-(methoxymethylidene)-4-methylcyclohexan-1-one
CID 123674093
(2E)-4,4-dimethyl-2-[[11-methyl-10,10-di(propan-2-yl)dodecoxy]methylidene]cyclohexan-1-one
CID 149632450
10-(6-Heptadec-1-en-2-yloxyhexyl)-10-methyl-18-methylidenetritriacontan-4-one
CID 170264376
(2E)-4,4-dimethyl-2-(10,10,11,11-tetramethyldodecoxymethylidene)cyclohexan-1-one
CID 172710884
(2,5-Dioxocyclohexylidene)methyl 2,2,4,4,7-pentamethyl-6-oxooctanoate
CID 177144718
4-tert-Butyl-2-(ethoxymethylidene)cyclohexan-1-one
CID 63709172
2-(Ethoxymethylene)-4,4-dimethylcyclohexan-1-one
CID 64415840
CID 76951406
CID 76951406
CID 77036538
CID 77036538
CID 79834563
CID 79834563

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(10,10-dimethylundecoxymethylidene)-4,4-dimethylcyclohexan-1-one?
The IUPAC name of (2E)-2-(10,10-dimethylundecoxymethylidene)-4,4-dimethylcyclohexan-1-one (CID 151511488) is (2E)-2-(10,10-dimethylundecoxymethylidene)-4,4-dimethylcyclohexan-1-one.
What is the SMILES notation for (2E)-2-(10,10-dimethylundecoxymethylidene)-4,4-dimethylcyclohexan-1-one?
The canonical SMILES for (2E)-2-(10,10-dimethylundecoxymethylidene)-4,4-dimethylcyclohexan-1-one is CC(C)(C)CCCCCCCCCO/C=C1\CC(C)(C)CCC1=O.
What is the InChIKey of (2E)-2-(10,10-dimethylundecoxymethylidene)-4,4-dimethylcyclohexan-1-one?
The InChIKey is PSOLDYQSVRESFA-VHEBQXMUSA-N. The full InChI is InChI=1S/C22H40O2/c1-21(2,3)14-11-9-7-6-8-10-12-16-24-18-19-17-22(4,5)15-13-20(19)23/h18H,6-17H2,1-5H3/b19-18+.
What are the key properties of (2E)-2-(10,10-dimethylundecoxymethylidene)-4,4-dimethylcyclohexan-1-one?
(2E)-2-(10,10-dimethylundecoxymethylidene)-4,4-dimethylcyclohexan-1-one has a molecular weight of 336.56 g/mol, XLogP of 6.83, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(10,10-dimethylundecoxymethylidene)-4,4-dimethylcyclohexan-1-one is sourced from PubChem (CID 151511488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).