5-ethoxy-1,6-dimethyl-4-[(E)-3,7,11-trimethylhexadec-11-enyl]cyclohexa-1,3-diene

C29H52O — CID 59229347

IUPAC5-ethoxy-1,6-dimethyl-4-[(E)-3,7,11-trimethylhexadec-11-enyl]cyclohexa-1,3-diene
SMILESCCCC/C=C(\C)CCCC(C)CCCC(C)CCC1=CC=C(C)C(C)C1OCC
InChIInChI=1S/C29H52O/c1-8-10-11-14-23(3)15-12-16-24(4)17-13-18-25(5)19-21-28-22-20-26(6)27(7)29(28)30-9-2/h14,20,22,24-25,27,29H,8-13,15-19,21H2,1-7H3/b23-14+
InChIKeyPQKRYQNDDFCYIJ-OEAKJJBVSA-N
MW416.73 g/mol
LogP9.44
Rot. Bonds16

About 5-ethoxy-1,6-dimethyl-4-[(E)-3,7,11-trimethylhexadec-11-enyl]cyclohexa-1,3-diene

5-ethoxy-1,6-dimethyl-4-[(E)-3,7,11-trimethylhexadec-11-enyl]cyclohexa-1,3-diene (PubChem CID 59229347) has the molecular formula C29H52O and a molecular weight of 416.73 g/mol. Its IUPAC name is 5-ethoxy-1,6-dimethyl-4-[(E)-3,7,11-trimethylhexadec-11-enyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-ethoxy-1,6-dimethyl-4-[(E)-3,7,11-trimethylhexadec-11-enyl]cyclohexa-1,3-diene
PubChem CID59229347
Molecular FormulaC29H52O
Molecular Weight416.73 g/mol
Exact Mass416.40
IUPAC Name5-ethoxy-1,6-dimethyl-4-[(E)-3,7,11-trimethylhexadec-11-enyl]cyclohexa-1,3-diene
SMILESCCCC/C=C(\C)CCCC(C)CCCC(C)CCC1=CC=C(C)C(C)C1OCC
InChIInChI=1S/C29H52O/c1-8-10-11-14-23(3)15-12-16-24(4)17-13-18-25(5)19-21-28-22-20-26(6)27(7)29(28)30-9-2/h14,20,22,24-25,27,29H,8-13,15-19,21H2,1-7H3/b23-14+
InChIKeyPQKRYQNDDFCYIJ-OEAKJJBVSA-N
XLogP9.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.73
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-1,6-dimethyl-4-[(E)-3,7,11-trimethylhexadec-11-enyl]cyclohexa-1,3-diene?
The IUPAC name of 5-ethoxy-1,6-dimethyl-4-[(E)-3,7,11-trimethylhexadec-11-enyl]cyclohexa-1,3-diene (CID 59229347) is 5-ethoxy-1,6-dimethyl-4-[(E)-3,7,11-trimethylhexadec-11-enyl]cyclohexa-1,3-diene.
What is the SMILES notation for 5-ethoxy-1,6-dimethyl-4-[(E)-3,7,11-trimethylhexadec-11-enyl]cyclohexa-1,3-diene?
The canonical SMILES for 5-ethoxy-1,6-dimethyl-4-[(E)-3,7,11-trimethylhexadec-11-enyl]cyclohexa-1,3-diene is CCCC/C=C(\C)CCCC(C)CCCC(C)CCC1=CC=C(C)C(C)C1OCC.
What is the InChIKey of 5-ethoxy-1,6-dimethyl-4-[(E)-3,7,11-trimethylhexadec-11-enyl]cyclohexa-1,3-diene?
The InChIKey is PQKRYQNDDFCYIJ-OEAKJJBVSA-N. The full InChI is InChI=1S/C29H52O/c1-8-10-11-14-23(3)15-12-16-24(4)17-13-18-25(5)19-21-28-22-20-26(6)27(7)29(28)30-9-2/h14,20,22,24-25,27,29H,8-13,15-19,21H2,1-7H3/b23-14+.
What are the key properties of 5-ethoxy-1,6-dimethyl-4-[(E)-3,7,11-trimethylhexadec-11-enyl]cyclohexa-1,3-diene?
5-ethoxy-1,6-dimethyl-4-[(E)-3,7,11-trimethylhexadec-11-enyl]cyclohexa-1,3-diene has a molecular weight of 416.73 g/mol, XLogP of 9.44, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-1,6-dimethyl-4-[(E)-3,7,11-trimethylhexadec-11-enyl]cyclohexa-1,3-diene is sourced from PubChem (CID 59229347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).