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

C31H56O — CID 59229279

IUPAC5-butoxy-1,6-dimethyl-4-[(E)-3,7,11-trimethylhexadec-7-enyl]cyclohexa-1,3-diene
SMILESCCCCCC(C)CC/C=C(\C)CCCC(C)CCC1=CC=C(C)C(C)C1OCCCC
InChIInChI=1S/C31H56O/c1-8-10-12-15-25(3)16-13-17-26(4)18-14-19-27(5)20-22-30-23-21-28(6)29(7)31(30)32-24-11-9-2/h17,21,23,25,27,29,31H,8-16,18-20,22,24H2,1-7H3/b26-17+
InChIKeyVVSLQBYGCJZQBH-YZSQISJMSA-N
MW444.79 g/mol
LogP10.22
Rot. Bonds18

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

5-butoxy-1,6-dimethyl-4-[(E)-3,7,11-trimethylhexadec-7-enyl]cyclohexa-1,3-diene (PubChem CID 59229279) has the molecular formula C31H56O and a molecular weight of 444.79 g/mol. Its IUPAC name is 5-butoxy-1,6-dimethyl-4-[(E)-3,7,11-trimethylhexadec-7-enyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-butoxy-1,6-dimethyl-4-[(E)-3,7,11-trimethylhexadec-7-enyl]cyclohexa-1,3-diene
PubChem CID59229279
Molecular FormulaC31H56O
Molecular Weight444.79 g/mol
Exact Mass444.43
IUPAC Name5-butoxy-1,6-dimethyl-4-[(E)-3,7,11-trimethylhexadec-7-enyl]cyclohexa-1,3-diene
SMILESCCCCCC(C)CC/C=C(\C)CCCC(C)CCC1=CC=C(C)C(C)C1OCCCC
InChIInChI=1S/C31H56O/c1-8-10-12-15-25(3)16-13-17-26(4)18-14-19-27(5)20-22-30-23-21-28(6)29(7)31(30)32-24-11-9-2/h17,21,23,25,27,29,31H,8-16,18-20,22,24H2,1-7H3/b26-17+
InChIKeyVVSLQBYGCJZQBH-YZSQISJMSA-N
XLogP10.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.79
LogP ≤ 510.22
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-butoxy-1,6-dimethyl-4-[(E)-3,7,11-trimethylhexadec-7-enyl]cyclohexa-1,3-diene?
The IUPAC name of 5-butoxy-1,6-dimethyl-4-[(E)-3,7,11-trimethylhexadec-7-enyl]cyclohexa-1,3-diene (CID 59229279) is 5-butoxy-1,6-dimethyl-4-[(E)-3,7,11-trimethylhexadec-7-enyl]cyclohexa-1,3-diene.
What is the SMILES notation for 5-butoxy-1,6-dimethyl-4-[(E)-3,7,11-trimethylhexadec-7-enyl]cyclohexa-1,3-diene?
The canonical SMILES for 5-butoxy-1,6-dimethyl-4-[(E)-3,7,11-trimethylhexadec-7-enyl]cyclohexa-1,3-diene is CCCCCC(C)CC/C=C(\C)CCCC(C)CCC1=CC=C(C)C(C)C1OCCCC.
What is the InChIKey of 5-butoxy-1,6-dimethyl-4-[(E)-3,7,11-trimethylhexadec-7-enyl]cyclohexa-1,3-diene?
The InChIKey is VVSLQBYGCJZQBH-YZSQISJMSA-N. The full InChI is InChI=1S/C31H56O/c1-8-10-12-15-25(3)16-13-17-26(4)18-14-19-27(5)20-22-30-23-21-28(6)29(7)31(30)32-24-11-9-2/h17,21,23,25,27,29,31H,8-16,18-20,22,24H2,1-7H3/b26-17+.
What are the key properties of 5-butoxy-1,6-dimethyl-4-[(E)-3,7,11-trimethylhexadec-7-enyl]cyclohexa-1,3-diene?
5-butoxy-1,6-dimethyl-4-[(E)-3,7,11-trimethylhexadec-7-enyl]cyclohexa-1,3-diene has a molecular weight of 444.79 g/mol, XLogP of 10.22, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-1,6-dimethyl-4-[(E)-3,7,11-trimethylhexadec-7-enyl]cyclohexa-1,3-diene is sourced from PubChem (CID 59229279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).