4-[6-[(E)-6-iodo-3-methylhept-1-enyl]oxan-3-yl]cyclohexan-1-ol

C19H33IO2 — CID 143210235

IUPAC4-[6-[(E)-6-iodo-3-methylhept-1-enyl]oxan-3-yl]cyclohexan-1-ol
SMILESCC(I)CCC(C)/C=C/C1CCC(C2CCC(O)CC2)CO1
InChIInChI=1S/C19H33IO2/c1-14(3-5-15(2)20)4-11-19-12-8-17(13-22-19)16-6-9-18(21)10-7-16/h4,11,14-19,21H,3,5-10,12-13H2,1-2H3/b11-4+
InChIKeyACOGAPQKQCATKV-NYYWCZLTSA-N
MW420.38 g/mol
LogP5.13
Rot. Bonds6

About 4-[6-[(E)-6-iodo-3-methylhept-1-enyl]oxan-3-yl]cyclohexan-1-ol

4-[6-[(E)-6-iodo-3-methylhept-1-enyl]oxan-3-yl]cyclohexan-1-ol (PubChem CID 143210235) has the molecular formula C19H33IO2 and a molecular weight of 420.38 g/mol. Its IUPAC name is 4-[6-[(E)-6-iodo-3-methylhept-1-enyl]oxan-3-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[6-[(E)-6-iodo-3-methylhept-1-enyl]oxan-3-yl]cyclohexan-1-ol
PubChem CID143210235
Molecular FormulaC19H33IO2
Molecular Weight420.38 g/mol
Exact Mass420.15
IUPAC Name4-[6-[(E)-6-iodo-3-methylhept-1-enyl]oxan-3-yl]cyclohexan-1-ol
SMILESCC(I)CCC(C)/C=C/C1CCC(C2CCC(O)CC2)CO1
InChIInChI=1S/C19H33IO2/c1-14(3-5-15(2)20)4-11-19-12-8-17(13-22-19)16-6-9-18(21)10-7-16/h4,11,14-19,21H,3,5-10,12-13H2,1-2H3/b11-4+
InChIKeyACOGAPQKQCATKV-NYYWCZLTSA-N
XLogP5.13
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.38
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(E)-6-iodo-3-methylhept-1-enyl]oxan-3-yl]cyclohexan-1-ol?
The IUPAC name of 4-[6-[(E)-6-iodo-3-methylhept-1-enyl]oxan-3-yl]cyclohexan-1-ol (CID 143210235) is 4-[6-[(E)-6-iodo-3-methylhept-1-enyl]oxan-3-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[6-[(E)-6-iodo-3-methylhept-1-enyl]oxan-3-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[6-[(E)-6-iodo-3-methylhept-1-enyl]oxan-3-yl]cyclohexan-1-ol is CC(I)CCC(C)/C=C/C1CCC(C2CCC(O)CC2)CO1.
What is the InChIKey of 4-[6-[(E)-6-iodo-3-methylhept-1-enyl]oxan-3-yl]cyclohexan-1-ol?
The InChIKey is ACOGAPQKQCATKV-NYYWCZLTSA-N. The full InChI is InChI=1S/C19H33IO2/c1-14(3-5-15(2)20)4-11-19-12-8-17(13-22-19)16-6-9-18(21)10-7-16/h4,11,14-19,21H,3,5-10,12-13H2,1-2H3/b11-4+.
What are the key properties of 4-[6-[(E)-6-iodo-3-methylhept-1-enyl]oxan-3-yl]cyclohexan-1-ol?
4-[6-[(E)-6-iodo-3-methylhept-1-enyl]oxan-3-yl]cyclohexan-1-ol has a molecular weight of 420.38 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(E)-6-iodo-3-methylhept-1-enyl]oxan-3-yl]cyclohexan-1-ol is sourced from PubChem (CID 143210235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).