cyclohexyl-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)methanone;3-ethyl-1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)heptan-1-one;1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)nonan-1-one

C55H90O6 — CID 174733487

IUPACcyclohexyl-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)methanone;3-ethyl-1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)heptan-1-one;1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)nonan-1-one
SMILESCCCCC(CC)CC(=O)C1(OC)C(C)=CCC(C)=C1C.CCCCCCCCC(=O)C1(OC)C(C)=CCC(C)=C1C.COC1(C(=O)C2CCCCC2)C(C)=CCC(C)=C1C
InChIInChI=1S/2C19H32O2.C17H26O2/c1-7-9-10-17(8-2)13-18(20)19(21-6)15(4)12-11-14(3)16(19)5;1-6-7-8-9-10-11-12-18(20)19(21-5)16(3)14-13-15(2)17(19)4;1-12-10-11-13(2)17(19-4,14(12)3)16(18)15-8-6-5-7-9-15/h12,17H,7-11,13H2,1-6H3;14H,6-13H2,1-5H3;11,15H,5-10H2,1-4H3
InChIKeyPIJCECKQHFZNRY-UHFFFAOYSA-N
MW847.32 g/mol
LogP14.82
Rot. Bonds20

About cyclohexyl-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)methanone;3-ethyl-1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)heptan-1-one;1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)nonan-1-one

cyclohexyl-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)methanone;3-ethyl-1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)heptan-1-one;1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)nonan-1-one (PubChem CID 174733487) has the molecular formula C55H90O6 and a molecular weight of 847.32 g/mol. Its IUPAC name is cyclohexyl-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)methanone;3-ethyl-1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)heptan-1-one;1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)nonan-1-one.

Molecular Properties

Compound Namecyclohexyl-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)methanone;3-ethyl-1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)heptan-1-one;1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)nonan-1-one
PubChem CID174733487
Molecular FormulaC55H90O6
Molecular Weight847.32 g/mol
Exact Mass846.67
IUPAC Namecyclohexyl-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)methanone;3-ethyl-1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)heptan-1-one;1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)nonan-1-one
SMILESCCCCC(CC)CC(=O)C1(OC)C(C)=CCC(C)=C1C.CCCCCCCCC(=O)C1(OC)C(C)=CCC(C)=C1C.COC1(C(=O)C2CCCCC2)C(C)=CCC(C)=C1C
InChIInChI=1S/2C19H32O2.C17H26O2/c1-7-9-10-17(8-2)13-18(20)19(21-6)15(4)12-11-14(3)16(19)5;1-6-7-8-9-10-11-12-18(20)19(21-5)16(3)14-13-15(2)17(19)4;1-12-10-11-13(2)17(19-4,14(12)3)16(18)15-8-6-5-7-9-15/h12,17H,7-11,13H2,1-6H3;14H,6-13H2,1-5H3;11,15H,5-10H2,1-4H3
InChIKeyPIJCECKQHFZNRY-UHFFFAOYSA-N
XLogP14.82
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.32
LogP ≤ 514.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze cyclohexyl-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)methanone;3-ethyl-1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)heptan-1-one;1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)nonan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)methanone;3-ethyl-1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)heptan-1-one;1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)nonan-1-one?
The IUPAC name of cyclohexyl-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)methanone;3-ethyl-1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)heptan-1-one;1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)nonan-1-one (CID 174733487) is cyclohexyl-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)methanone;3-ethyl-1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)heptan-1-one;1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)nonan-1-one.
What is the SMILES notation for cyclohexyl-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)methanone;3-ethyl-1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)heptan-1-one;1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)nonan-1-one?
The canonical SMILES for cyclohexyl-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)methanone;3-ethyl-1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)heptan-1-one;1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)nonan-1-one is CCCCC(CC)CC(=O)C1(OC)C(C)=CCC(C)=C1C.CCCCCCCCC(=O)C1(OC)C(C)=CCC(C)=C1C.COC1(C(=O)C2CCCCC2)C(C)=CCC(C)=C1C.
What is the InChIKey of cyclohexyl-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)methanone;3-ethyl-1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)heptan-1-one;1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)nonan-1-one?
The InChIKey is PIJCECKQHFZNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H32O2.C17H26O2/c1-7-9-10-17(8-2)13-18(20)19(21-6)15(4)12-11-14(3)16(19)5;1-6-7-8-9-10-11-12-18(20)19(21-5)16(3)14-13-15(2)17(19)4;1-12-10-11-13(2)17(19-4,14(12)3)16(18)15-8-6-5-7-9-15/h12,17H,7-11,13H2,1-6H3;14H,6-13H2,1-5H3;11,15H,5-10H2,1-4H3.
What are the key properties of cyclohexyl-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)methanone;3-ethyl-1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)heptan-1-one;1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)nonan-1-one?
cyclohexyl-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)methanone;3-ethyl-1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)heptan-1-one;1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)nonan-1-one has a molecular weight of 847.32 g/mol, XLogP of 14.82, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)methanone;3-ethyl-1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)heptan-1-one;1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)nonan-1-one is sourced from PubChem (CID 174733487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).