methyl [5-methyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] carbonate

C24H36O4 — CID 122493507

IUPACmethyl [5-methyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] carbonate
SMILESCOC(=O)OC1C=CC(=O)C(C)C1C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C24H36O4/c1-17(2)9-7-10-18(3)11-8-12-19(4)13-14-21-20(5)22(25)15-16-23(21)28-24(26)27-6/h9,11,13,15-16,20-21,23H,7-8,10,12,14H2,1-6H3/b18-11+,19-13+
InChIKeySXYHNHHHIXSVSU-NWLVNBMCSA-N
MW388.55 g/mol
LogP6.34
Rot. Bonds9

About methyl [5-methyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] carbonate

methyl [5-methyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] carbonate (PubChem CID 122493507) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is methyl [5-methyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] carbonate.

Molecular Properties

Compound Namemethyl [5-methyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] carbonate
PubChem CID122493507
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Namemethyl [5-methyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] carbonate
SMILESCOC(=O)OC1C=CC(=O)C(C)C1C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C24H36O4/c1-17(2)9-7-10-18(3)11-8-12-19(4)13-14-21-20(5)22(25)15-16-23(21)28-24(26)27-6/h9,11,13,15-16,20-21,23H,7-8,10,12,14H2,1-6H3/b18-11+,19-13+
InChIKeySXYHNHHHIXSVSU-NWLVNBMCSA-N
XLogP6.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl [5-methyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] carbonate?
The IUPAC name of methyl [5-methyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] carbonate (CID 122493507) is methyl [5-methyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] carbonate.
What is the SMILES notation for methyl [5-methyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] carbonate?
The canonical SMILES for methyl [5-methyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] carbonate is COC(=O)OC1C=CC(=O)C(C)C1C/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of methyl [5-methyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] carbonate?
The InChIKey is SXYHNHHHIXSVSU-NWLVNBMCSA-N. The full InChI is InChI=1S/C24H36O4/c1-17(2)9-7-10-18(3)11-8-12-19(4)13-14-21-20(5)22(25)15-16-23(21)28-24(26)27-6/h9,11,13,15-16,20-21,23H,7-8,10,12,14H2,1-6H3/b18-11+,19-13+.
What are the key properties of methyl [5-methyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] carbonate?
methyl [5-methyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] carbonate has a molecular weight of 388.55 g/mol, XLogP of 6.34, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [5-methyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] carbonate is sourced from PubChem (CID 122493507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).