methyl (4-methyl-5-methylidenenona-2,6,8-trien-2-yl) carbonate

C13H18O3 — CID 123525774

IUPACmethyl (4-methyl-5-methylidenenona-2,6,8-trien-2-yl) carbonate
SMILESC=CC=CC(=C)C(C)C=C(C)OC(=O)OC
InChIInChI=1S/C13H18O3/c1-6-7-8-10(2)11(3)9-12(4)16-13(14)15-5/h6-9,11H,1-2H2,3-5H3
InChIKeyRJXACJXVTDWJIK-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.61
Rot. Bonds5

About methyl (4-methyl-5-methylidenenona-2,6,8-trien-2-yl) carbonate

methyl (4-methyl-5-methylidenenona-2,6,8-trien-2-yl) carbonate (PubChem CID 123525774) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl (4-methyl-5-methylidenenona-2,6,8-trien-2-yl) carbonate.

Molecular Properties

Compound Namemethyl (4-methyl-5-methylidenenona-2,6,8-trien-2-yl) carbonate
PubChem CID123525774
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl (4-methyl-5-methylidenenona-2,6,8-trien-2-yl) carbonate
SMILESC=CC=CC(=C)C(C)C=C(C)OC(=O)OC
InChIInChI=1S/C13H18O3/c1-6-7-8-10(2)11(3)9-12(4)16-13(14)15-5/h6-9,11H,1-2H2,3-5H3
InChIKeyRJXACJXVTDWJIK-UHFFFAOYSA-N
XLogP3.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4-methyl-5-methylidenenona-2,6,8-trien-2-yl) carbonate?
The IUPAC name of methyl (4-methyl-5-methylidenenona-2,6,8-trien-2-yl) carbonate (CID 123525774) is methyl (4-methyl-5-methylidenenona-2,6,8-trien-2-yl) carbonate.
What is the SMILES notation for methyl (4-methyl-5-methylidenenona-2,6,8-trien-2-yl) carbonate?
The canonical SMILES for methyl (4-methyl-5-methylidenenona-2,6,8-trien-2-yl) carbonate is C=CC=CC(=C)C(C)C=C(C)OC(=O)OC.
What is the InChIKey of methyl (4-methyl-5-methylidenenona-2,6,8-trien-2-yl) carbonate?
The InChIKey is RJXACJXVTDWJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-6-7-8-10(2)11(3)9-12(4)16-13(14)15-5/h6-9,11H,1-2H2,3-5H3.
What are the key properties of methyl (4-methyl-5-methylidenenona-2,6,8-trien-2-yl) carbonate?
methyl (4-methyl-5-methylidenenona-2,6,8-trien-2-yl) carbonate has a molecular weight of 222.28 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4-methyl-5-methylidenenona-2,6,8-trien-2-yl) carbonate is sourced from PubChem (CID 123525774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).