methyl (1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylate

C21H32O2 — CID 155537915

IUPACmethyl (1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylate
SMILESCOC(=O)/C1=C\CC/C(C)=C/C=C(/C(C)C)CC/C(C)=C/CC1
InChIInChI=1S/C21H32O2/c1-16(2)19-14-12-17(3)8-6-10-20(21(22)23-5)11-7-9-18(4)13-15-19/h8,11,13,15-16H,6-7,9-10,12,14H2,1-5H3/b17-8+,18-13+,19-15+,20-11-
InChIKeyQOEGJMULHQEINE-HAIHEMRVSA-N
MW316.49 g/mol
LogP5.91
Rot. Bonds2

About methyl (1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylate

methyl (1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylate (PubChem CID 155537915) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is methyl (1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylate
PubChem CID155537915
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Namemethyl (1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylate
SMILESCOC(=O)/C1=C\CC/C(C)=C/C=C(/C(C)C)CC/C(C)=C/CC1
InChIInChI=1S/C21H32O2/c1-16(2)19-14-12-17(3)8-6-10-20(21(22)23-5)11-7-9-18(4)13-15-19/h8,11,13,15-16H,6-7,9-10,12,14H2,1-5H3/b17-8+,18-13+,19-15+,20-11-
InChIKeyQOEGJMULHQEINE-HAIHEMRVSA-N
XLogP5.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.91
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 methyl (1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylate?
The IUPAC name of methyl (1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylate (CID 155537915) is methyl (1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylate.
What is the SMILES notation for methyl (1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylate?
The canonical SMILES for methyl (1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylate is COC(=O)/C1=C\CC/C(C)=C/C=C(/C(C)C)CC/C(C)=C/CC1.
What is the InChIKey of methyl (1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylate?
The InChIKey is QOEGJMULHQEINE-HAIHEMRVSA-N. The full InChI is InChI=1S/C21H32O2/c1-16(2)19-14-12-17(3)8-6-10-20(21(22)23-5)11-7-9-18(4)13-15-19/h8,11,13,15-16H,6-7,9-10,12,14H2,1-5H3/b17-8+,18-13+,19-15+,20-11-.
What are the key properties of methyl (1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylate?
methyl (1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylate has a molecular weight of 316.49 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylate is sourced from PubChem (CID 155537915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).