methyl (1Z,5E,8E)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate

C16H22O3 — CID 163189799

IUPACmethyl (1Z,5E,8E)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate
SMILESCOC(=O)/C1=C\CC(C)(C)/C=C/C(=O)/C(C)=C/CC1
InChIInChI=1S/C16H22O3/c1-12-6-5-7-13(15(18)19-4)8-10-16(2,3)11-9-14(12)17/h6,8-9,11H,5,7,10H2,1-4H3/b11-9+,12-6+,13-8-
InChIKeyOPNKSPPKQUMBSL-LHYBEJLISA-N
MW262.35 g/mol
LogP3.37
Rot. Bonds1

About methyl (1Z,5E,8E)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate

methyl (1Z,5E,8E)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate (PubChem CID 163189799) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl (1Z,5E,8E)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1Z,5E,8E)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate
PubChem CID163189799
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namemethyl (1Z,5E,8E)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate
SMILESCOC(=O)/C1=C\CC(C)(C)/C=C/C(=O)/C(C)=C/CC1
InChIInChI=1S/C16H22O3/c1-12-6-5-7-13(15(18)19-4)8-10-16(2,3)11-9-14(12)17/h6,8-9,11H,5,7,10H2,1-4H3/b11-9+,12-6+,13-8-
InChIKeyOPNKSPPKQUMBSL-LHYBEJLISA-N
XLogP3.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1Z,5E,8E)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate?
The IUPAC name of methyl (1Z,5E,8E)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate (CID 163189799) is methyl (1Z,5E,8E)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate.
What is the SMILES notation for methyl (1Z,5E,8E)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate?
The canonical SMILES for methyl (1Z,5E,8E)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate is COC(=O)/C1=C\CC(C)(C)/C=C/C(=O)/C(C)=C/CC1.
What is the InChIKey of methyl (1Z,5E,8E)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate?
The InChIKey is OPNKSPPKQUMBSL-LHYBEJLISA-N. The full InChI is InChI=1S/C16H22O3/c1-12-6-5-7-13(15(18)19-4)8-10-16(2,3)11-9-14(12)17/h6,8-9,11H,5,7,10H2,1-4H3/b11-9+,12-6+,13-8-.
What are the key properties of methyl (1Z,5E,8E)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate?
methyl (1Z,5E,8E)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate has a molecular weight of 262.35 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z,5E,8E)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate is sourced from PubChem (CID 163189799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).