1-iodo-4-(3-methylbut-2-enyl)azepan-4-ol

C11H20INO — CID 138702374

IUPAC1-iodo-4-(3-methylbut-2-enyl)azepan-4-ol
SMILESCC(C)=CCC1(O)CCCN(I)CC1
InChIInChI=1S/C11H20INO/c1-10(2)4-6-11(14)5-3-8-13(12)9-7-11/h4,14H,3,5-9H2,1-2H3
InChIKeyXOURZYJMWDKOML-UHFFFAOYSA-N
MW309.19 g/mol
LogP2.91
Rot. Bonds2

About 1-iodo-4-(3-methylbut-2-enyl)azepan-4-ol

1-iodo-4-(3-methylbut-2-enyl)azepan-4-ol (PubChem CID 138702374) has the molecular formula C11H20INO and a molecular weight of 309.19 g/mol. Its IUPAC name is 1-iodo-4-(3-methylbut-2-enyl)azepan-4-ol.

Molecular Properties

Compound Name1-iodo-4-(3-methylbut-2-enyl)azepan-4-ol
PubChem CID138702374
Molecular FormulaC11H20INO
Molecular Weight309.19 g/mol
Exact Mass309.06
IUPAC Name1-iodo-4-(3-methylbut-2-enyl)azepan-4-ol
SMILESCC(C)=CCC1(O)CCCN(I)CC1
InChIInChI=1S/C11H20INO/c1-10(2)4-6-11(14)5-3-8-13(12)9-7-11/h4,14H,3,5-9H2,1-2H3
InChIKeyXOURZYJMWDKOML-UHFFFAOYSA-N
XLogP2.91
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.19
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-4-(3-methylbut-2-enyl)azepan-4-ol?
The IUPAC name of 1-iodo-4-(3-methylbut-2-enyl)azepan-4-ol (CID 138702374) is 1-iodo-4-(3-methylbut-2-enyl)azepan-4-ol.
What is the SMILES notation for 1-iodo-4-(3-methylbut-2-enyl)azepan-4-ol?
The canonical SMILES for 1-iodo-4-(3-methylbut-2-enyl)azepan-4-ol is CC(C)=CCC1(O)CCCN(I)CC1.
What is the InChIKey of 1-iodo-4-(3-methylbut-2-enyl)azepan-4-ol?
The InChIKey is XOURZYJMWDKOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20INO/c1-10(2)4-6-11(14)5-3-8-13(12)9-7-11/h4,14H,3,5-9H2,1-2H3.
What are the key properties of 1-iodo-4-(3-methylbut-2-enyl)azepan-4-ol?
1-iodo-4-(3-methylbut-2-enyl)azepan-4-ol has a molecular weight of 309.19 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-(3-methylbut-2-enyl)azepan-4-ol is sourced from PubChem (CID 138702374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).