(2E)-4,4-dimethyl-2-(10,10,11,11-tetramethyldodecoxymethylidene)cyclohexan-1-one

C25H46O2 — CID 172710884

IUPAC(2E)-4,4-dimethyl-2-(10,10,11,11-tetramethyldodecoxymethylidene)cyclohexan-1-one
SMILESCC1(C)CCC(=O)/C(=C/OCCCCCCCCCC(C)(C)C(C)(C)C)C1
InChIInChI=1S/C25H46O2/c1-23(2,3)25(6,7)16-13-11-9-8-10-12-14-18-27-20-21-19-24(4,5)17-15-22(21)26/h20H,8-19H2,1-7H3/b21-20+
InChIKeyFFPYOFKQRQDPDJ-QZQOTICOSA-N
MW378.64 g/mol
LogP7.86
Rot. Bonds11

About (2E)-4,4-dimethyl-2-(10,10,11,11-tetramethyldodecoxymethylidene)cyclohexan-1-one

(2E)-4,4-dimethyl-2-(10,10,11,11-tetramethyldodecoxymethylidene)cyclohexan-1-one (PubChem CID 172710884) has the molecular formula C25H46O2 and a molecular weight of 378.64 g/mol. Its IUPAC name is (2E)-4,4-dimethyl-2-(10,10,11,11-tetramethyldodecoxymethylidene)cyclohexan-1-one.

Molecular Properties

Compound Name(2E)-4,4-dimethyl-2-(10,10,11,11-tetramethyldodecoxymethylidene)cyclohexan-1-one
PubChem CID172710884
Molecular FormulaC25H46O2
Molecular Weight378.64 g/mol
Exact Mass378.35
IUPAC Name(2E)-4,4-dimethyl-2-(10,10,11,11-tetramethyldodecoxymethylidene)cyclohexan-1-one
SMILESCC1(C)CCC(=O)/C(=C/OCCCCCCCCCC(C)(C)C(C)(C)C)C1
InChIInChI=1S/C25H46O2/c1-23(2,3)25(6,7)16-13-11-9-8-10-12-14-18-27-20-21-19-24(4,5)17-15-22(21)26/h20H,8-19H2,1-7H3/b21-20+
InChIKeyFFPYOFKQRQDPDJ-QZQOTICOSA-N
XLogP7.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.64
LogP ≤ 57.86
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

(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
(2E)-2-(10,10-dimethylundecoxymethylidene)-4,4-dimethylcyclohexan-1-one
CID 151511488
10-(6-Heptadec-1-en-2-yloxyhexyl)-10-methyl-18-methylidenetritriacontan-4-one
CID 170264376
(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
1-(3,4-dihydro-2H-pyran-5-yl)-2,2-dimethylpropan-1-one
CID 104058248
1-(3,4-dihydro-2H-pyran-5-yl)-2-methylbutan-1-one
CID 104058312

Frequently Asked Questions

What is the IUPAC name of (2E)-4,4-dimethyl-2-(10,10,11,11-tetramethyldodecoxymethylidene)cyclohexan-1-one?
The IUPAC name of (2E)-4,4-dimethyl-2-(10,10,11,11-tetramethyldodecoxymethylidene)cyclohexan-1-one (CID 172710884) is (2E)-4,4-dimethyl-2-(10,10,11,11-tetramethyldodecoxymethylidene)cyclohexan-1-one.
What is the SMILES notation for (2E)-4,4-dimethyl-2-(10,10,11,11-tetramethyldodecoxymethylidene)cyclohexan-1-one?
The canonical SMILES for (2E)-4,4-dimethyl-2-(10,10,11,11-tetramethyldodecoxymethylidene)cyclohexan-1-one is CC1(C)CCC(=O)/C(=C/OCCCCCCCCCC(C)(C)C(C)(C)C)C1.
What is the InChIKey of (2E)-4,4-dimethyl-2-(10,10,11,11-tetramethyldodecoxymethylidene)cyclohexan-1-one?
The InChIKey is FFPYOFKQRQDPDJ-QZQOTICOSA-N. The full InChI is InChI=1S/C25H46O2/c1-23(2,3)25(6,7)16-13-11-9-8-10-12-14-18-27-20-21-19-24(4,5)17-15-22(21)26/h20H,8-19H2,1-7H3/b21-20+.
What are the key properties of (2E)-4,4-dimethyl-2-(10,10,11,11-tetramethyldodecoxymethylidene)cyclohexan-1-one?
(2E)-4,4-dimethyl-2-(10,10,11,11-tetramethyldodecoxymethylidene)cyclohexan-1-one has a molecular weight of 378.64 g/mol, XLogP of 7.86, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4,4-dimethyl-2-(10,10,11,11-tetramethyldodecoxymethylidene)cyclohexan-1-one is sourced from PubChem (CID 172710884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).