ethane;4-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one

C25H42O2 — CID 145141707

IUPACethane;4-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
SMILESCC.COC1C=CC(=O)C(C)C1C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C23H36O2.C2H6/c1-17(2)9-7-10-18(3)11-8-12-19(4)13-14-21-20(5)22(24)15-16-23(21)25-6;1-2/h9,11,13,15-16,20-21,23H,7-8,10,12,14H2,1-6H3;1-2H3/b18-11+,19-13+;
InChIKeyUOARTZQRXZNUSA-XMNSKKDHSA-N
MW374.61 g/mol
LogP7.23
Rot. Bonds9

About ethane;4-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one

ethane;4-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one (PubChem CID 145141707) has the molecular formula C25H42O2 and a molecular weight of 374.61 g/mol. Its IUPAC name is ethane;4-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Nameethane;4-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
PubChem CID145141707
Molecular FormulaC25H42O2
Molecular Weight374.61 g/mol
Exact Mass374.32
IUPAC Nameethane;4-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
SMILESCC.COC1C=CC(=O)C(C)C1C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C23H36O2.C2H6/c1-17(2)9-7-10-18(3)11-8-12-19(4)13-14-21-20(5)22(24)15-16-23(21)25-6;1-2/h9,11,13,15-16,20-21,23H,7-8,10,12,14H2,1-6H3;1-2H3/b18-11+,19-13+;
InChIKeyUOARTZQRXZNUSA-XMNSKKDHSA-N
XLogP7.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;4-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The IUPAC name of ethane;4-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one (CID 145141707) is ethane;4-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one.
What is the SMILES notation for ethane;4-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The canonical SMILES for ethane;4-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one is CC.COC1C=CC(=O)C(C)C1C/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of ethane;4-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The InChIKey is UOARTZQRXZNUSA-XMNSKKDHSA-N. The full InChI is InChI=1S/C23H36O2.C2H6/c1-17(2)9-7-10-18(3)11-8-12-19(4)13-14-21-20(5)22(24)15-16-23(21)25-6;1-2/h9,11,13,15-16,20-21,23H,7-8,10,12,14H2,1-6H3;1-2H3/b18-11+,19-13+;.
What are the key properties of ethane;4-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
ethane;4-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one has a molecular weight of 374.61 g/mol, XLogP of 7.23, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one is sourced from PubChem (CID 145141707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).