4-butoxy-5,6-dimethyl-3-[(E)-3,7,11-trimethylhexadec-7-enyl]cyclohex-2-en-1-ol

C31H57O2- — CID 59229217

IUPAC4-butoxy-5,6-dimethyl-3-[(E)-3,7,11-trimethylhexadec-7-enyl]cyclohex-2-en-1-ol
SMILESC[CH-]CCCC(C)CC/C=C(\C)CCCC(C)CCC1=CC(O)C(C)C(C)C1OCCCC
InChIInChI=1S/C31H57O2/c1-8-10-12-15-24(3)16-13-17-25(4)18-14-19-26(5)20-21-29-23-30(32)27(6)28(7)31(29)33-22-11-9-2/h8,17,23-24,26-28,30-32H,9-16,18-22H2,1-7H3/q-1/b25-17+
InChIKeyZUWVWLHEYJYXLP-KOEQRZSOSA-N
MW461.80 g/mol
LogP9.09
Rot. Bonds18

About 4-butoxy-5,6-dimethyl-3-[(E)-3,7,11-trimethylhexadec-7-enyl]cyclohex-2-en-1-ol

4-butoxy-5,6-dimethyl-3-[(E)-3,7,11-trimethylhexadec-7-enyl]cyclohex-2-en-1-ol (PubChem CID 59229217) has the molecular formula C31H57O2- and a molecular weight of 461.80 g/mol. Its IUPAC name is 4-butoxy-5,6-dimethyl-3-[(E)-3,7,11-trimethylhexadec-7-enyl]cyclohex-2-en-1-ol.

Molecular Properties

Compound Name4-butoxy-5,6-dimethyl-3-[(E)-3,7,11-trimethylhexadec-7-enyl]cyclohex-2-en-1-ol
PubChem CID59229217
Molecular FormulaC31H57O2-
Molecular Weight461.80 g/mol
Exact Mass461.44
IUPAC Name4-butoxy-5,6-dimethyl-3-[(E)-3,7,11-trimethylhexadec-7-enyl]cyclohex-2-en-1-ol
SMILESC[CH-]CCCC(C)CC/C=C(\C)CCCC(C)CCC1=CC(O)C(C)C(C)C1OCCCC
InChIInChI=1S/C31H57O2/c1-8-10-12-15-24(3)16-13-17-25(4)18-14-19-26(5)20-21-29-23-30(32)27(6)28(7)31(29)33-22-11-9-2/h8,17,23-24,26-28,30-32H,9-16,18-22H2,1-7H3/q-1/b25-17+
InChIKeyZUWVWLHEYJYXLP-KOEQRZSOSA-N
XLogP9.09
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.80
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-5,6-dimethyl-3-[(E)-3,7,11-trimethylhexadec-7-enyl]cyclohex-2-en-1-ol?
The IUPAC name of 4-butoxy-5,6-dimethyl-3-[(E)-3,7,11-trimethylhexadec-7-enyl]cyclohex-2-en-1-ol (CID 59229217) is 4-butoxy-5,6-dimethyl-3-[(E)-3,7,11-trimethylhexadec-7-enyl]cyclohex-2-en-1-ol.
What is the SMILES notation for 4-butoxy-5,6-dimethyl-3-[(E)-3,7,11-trimethylhexadec-7-enyl]cyclohex-2-en-1-ol?
The canonical SMILES for 4-butoxy-5,6-dimethyl-3-[(E)-3,7,11-trimethylhexadec-7-enyl]cyclohex-2-en-1-ol is C[CH-]CCCC(C)CC/C=C(\C)CCCC(C)CCC1=CC(O)C(C)C(C)C1OCCCC.
What is the InChIKey of 4-butoxy-5,6-dimethyl-3-[(E)-3,7,11-trimethylhexadec-7-enyl]cyclohex-2-en-1-ol?
The InChIKey is ZUWVWLHEYJYXLP-KOEQRZSOSA-N. The full InChI is InChI=1S/C31H57O2/c1-8-10-12-15-24(3)16-13-17-25(4)18-14-19-26(5)20-21-29-23-30(32)27(6)28(7)31(29)33-22-11-9-2/h8,17,23-24,26-28,30-32H,9-16,18-22H2,1-7H3/q-1/b25-17+.
What are the key properties of 4-butoxy-5,6-dimethyl-3-[(E)-3,7,11-trimethylhexadec-7-enyl]cyclohex-2-en-1-ol?
4-butoxy-5,6-dimethyl-3-[(E)-3,7,11-trimethylhexadec-7-enyl]cyclohex-2-en-1-ol has a molecular weight of 461.80 g/mol, XLogP of 9.09, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-5,6-dimethyl-3-[(E)-3,7,11-trimethylhexadec-7-enyl]cyclohex-2-en-1-ol is sourced from PubChem (CID 59229217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).