4-butoxy-3-[(E)-7-hydroxy-7-methanidyloct-2-enyl]-5,6-dimethylcyclohex-2-en-1-ol

C21H37O3- — CID 59229219

IUPAC4-butoxy-3-[(E)-7-hydroxy-7-methanidyloct-2-enyl]-5,6-dimethylcyclohex-2-en-1-ol
SMILES[CH2-]C(C)(O)CCC/C=C/CC1=CC(O)C(C)C(C)C1OCCCC
InChIInChI=1S/C21H37O3/c1-6-7-14-24-20-17(3)16(2)19(22)15-18(20)12-10-8-9-11-13-21(4,5)23/h8,10,15-17,19-20,22-23H,4,6-7,9,11-14H2,1-3,5H3/q-1/b10-8+
InChIKeyOIGYFUAYIOPYRI-CSKARUKUSA-N
MW337.52 g/mol
LogP4.45
Rot. Bonds10

About 4-butoxy-3-[(E)-7-hydroxy-7-methanidyloct-2-enyl]-5,6-dimethylcyclohex-2-en-1-ol

4-butoxy-3-[(E)-7-hydroxy-7-methanidyloct-2-enyl]-5,6-dimethylcyclohex-2-en-1-ol (PubChem CID 59229219) has the molecular formula C21H37O3- and a molecular weight of 337.52 g/mol. Its IUPAC name is 4-butoxy-3-[(E)-7-hydroxy-7-methanidyloct-2-enyl]-5,6-dimethylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name4-butoxy-3-[(E)-7-hydroxy-7-methanidyloct-2-enyl]-5,6-dimethylcyclohex-2-en-1-ol
PubChem CID59229219
Molecular FormulaC21H37O3-
Molecular Weight337.52 g/mol
Exact Mass337.27
IUPAC Name4-butoxy-3-[(E)-7-hydroxy-7-methanidyloct-2-enyl]-5,6-dimethylcyclohex-2-en-1-ol
SMILES[CH2-]C(C)(O)CCC/C=C/CC1=CC(O)C(C)C(C)C1OCCCC
InChIInChI=1S/C21H37O3/c1-6-7-14-24-20-17(3)16(2)19(22)15-18(20)12-10-8-9-11-13-21(4,5)23/h8,10,15-17,19-20,22-23H,4,6-7,9,11-14H2,1-3,5H3/q-1/b10-8+
InChIKeyOIGYFUAYIOPYRI-CSKARUKUSA-N
XLogP4.45
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.52
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-3-[(E)-7-hydroxy-7-methanidyloct-2-enyl]-5,6-dimethylcyclohex-2-en-1-ol?
The IUPAC name of 4-butoxy-3-[(E)-7-hydroxy-7-methanidyloct-2-enyl]-5,6-dimethylcyclohex-2-en-1-ol (CID 59229219) is 4-butoxy-3-[(E)-7-hydroxy-7-methanidyloct-2-enyl]-5,6-dimethylcyclohex-2-en-1-ol.
What is the SMILES notation for 4-butoxy-3-[(E)-7-hydroxy-7-methanidyloct-2-enyl]-5,6-dimethylcyclohex-2-en-1-ol?
The canonical SMILES for 4-butoxy-3-[(E)-7-hydroxy-7-methanidyloct-2-enyl]-5,6-dimethylcyclohex-2-en-1-ol is [CH2-]C(C)(O)CCC/C=C/CC1=CC(O)C(C)C(C)C1OCCCC.
What is the InChIKey of 4-butoxy-3-[(E)-7-hydroxy-7-methanidyloct-2-enyl]-5,6-dimethylcyclohex-2-en-1-ol?
The InChIKey is OIGYFUAYIOPYRI-CSKARUKUSA-N. The full InChI is InChI=1S/C21H37O3/c1-6-7-14-24-20-17(3)16(2)19(22)15-18(20)12-10-8-9-11-13-21(4,5)23/h8,10,15-17,19-20,22-23H,4,6-7,9,11-14H2,1-3,5H3/q-1/b10-8+.
What are the key properties of 4-butoxy-3-[(E)-7-hydroxy-7-methanidyloct-2-enyl]-5,6-dimethylcyclohex-2-en-1-ol?
4-butoxy-3-[(E)-7-hydroxy-7-methanidyloct-2-enyl]-5,6-dimethylcyclohex-2-en-1-ol has a molecular weight of 337.52 g/mol, XLogP of 4.45, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3-[(E)-7-hydroxy-7-methanidyloct-2-enyl]-5,6-dimethylcyclohex-2-en-1-ol is sourced from PubChem (CID 59229219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).