methyl (1Z,3E,7E,11E)-7,11-dimethyl-4-propan-2-ylcyclotetradeca-1,3,7,11-tetraene-1-carboxylate

C21H32O2 — CID 71770297

IUPACmethyl (1Z,3E,7E,11E)-7,11-dimethyl-4-propan-2-ylcyclotetradeca-1,3,7,11-tetraene-1-carboxylate
SMILESCOC(=O)/C1=C\C=C(\C(C)C)CC/C(C)=C/CC/C(C)=C/CC1
InChIInChI=1S/C21H32O2/c1-16(2)19-13-12-18(4)9-6-8-17(3)10-7-11-20(15-14-19)21(22)23-5/h9-10,14-16H,6-8,11-13H2,1-5H3/b17-10+,18-9+,19-14+,20-15-
InChIKeyJAXCRQBPGSFOHJ-ZPASOVNYSA-N
MW316.49 g/mol
LogP5.91
Rot. Bonds2

About methyl (1Z,3E,7E,11E)-7,11-dimethyl-4-propan-2-ylcyclotetradeca-1,3,7,11-tetraene-1-carboxylate

methyl (1Z,3E,7E,11E)-7,11-dimethyl-4-propan-2-ylcyclotetradeca-1,3,7,11-tetraene-1-carboxylate (PubChem CID 71770297) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is methyl (1Z,3E,7E,11E)-7,11-dimethyl-4-propan-2-ylcyclotetradeca-1,3,7,11-tetraene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1Z,3E,7E,11E)-7,11-dimethyl-4-propan-2-ylcyclotetradeca-1,3,7,11-tetraene-1-carboxylate
PubChem CID71770297
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Namemethyl (1Z,3E,7E,11E)-7,11-dimethyl-4-propan-2-ylcyclotetradeca-1,3,7,11-tetraene-1-carboxylate
SMILESCOC(=O)/C1=C\C=C(\C(C)C)CC/C(C)=C/CC/C(C)=C/CC1
InChIInChI=1S/C21H32O2/c1-16(2)19-13-12-18(4)9-6-8-17(3)10-7-11-20(15-14-19)21(22)23-5/h9-10,14-16H,6-8,11-13H2,1-5H3/b17-10+,18-9+,19-14+,20-15-
InChIKeyJAXCRQBPGSFOHJ-ZPASOVNYSA-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,3E,7E,11E)-7,11-dimethyl-4-propan-2-ylcyclotetradeca-1,3,7,11-tetraene-1-carboxylate?
The IUPAC name of methyl (1Z,3E,7E,11E)-7,11-dimethyl-4-propan-2-ylcyclotetradeca-1,3,7,11-tetraene-1-carboxylate (CID 71770297) is methyl (1Z,3E,7E,11E)-7,11-dimethyl-4-propan-2-ylcyclotetradeca-1,3,7,11-tetraene-1-carboxylate.
What is the SMILES notation for methyl (1Z,3E,7E,11E)-7,11-dimethyl-4-propan-2-ylcyclotetradeca-1,3,7,11-tetraene-1-carboxylate?
The canonical SMILES for methyl (1Z,3E,7E,11E)-7,11-dimethyl-4-propan-2-ylcyclotetradeca-1,3,7,11-tetraene-1-carboxylate is COC(=O)/C1=C\C=C(\C(C)C)CC/C(C)=C/CC/C(C)=C/CC1.
What is the InChIKey of methyl (1Z,3E,7E,11E)-7,11-dimethyl-4-propan-2-ylcyclotetradeca-1,3,7,11-tetraene-1-carboxylate?
The InChIKey is JAXCRQBPGSFOHJ-ZPASOVNYSA-N. The full InChI is InChI=1S/C21H32O2/c1-16(2)19-13-12-18(4)9-6-8-17(3)10-7-11-20(15-14-19)21(22)23-5/h9-10,14-16H,6-8,11-13H2,1-5H3/b17-10+,18-9+,19-14+,20-15-.
What are the key properties of methyl (1Z,3E,7E,11E)-7,11-dimethyl-4-propan-2-ylcyclotetradeca-1,3,7,11-tetraene-1-carboxylate?
methyl (1Z,3E,7E,11E)-7,11-dimethyl-4-propan-2-ylcyclotetradeca-1,3,7,11-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,3E,7E,11E)-7,11-dimethyl-4-propan-2-ylcyclotetradeca-1,3,7,11-tetraene-1-carboxylate is sourced from PubChem (CID 71770297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).