3-(4-iodobutyl)phenol

C10H13IO — CID 174588102

IUPAC3-(4-iodobutyl)phenol
SMILESOc1cccc(CCCCI)c1
InChIInChI=1S/C10H13IO/c11-7-2-1-4-9-5-3-6-10(12)8-9/h3,5-6,8,12H,1-2,4,7H2
InChIKeyISDVZLDANNCBMM-UHFFFAOYSA-N
MW276.12 g/mol
LogP3.15
Rot. Bonds4

About 3-(4-iodobutyl)phenol

3-(4-iodobutyl)phenol (PubChem CID 174588102) has the molecular formula C10H13IO and a molecular weight of 276.12 g/mol. Its IUPAC name is 3-(4-iodobutyl)phenol.

Molecular Properties

Compound Name3-(4-iodobutyl)phenol
PubChem CID174588102
Molecular FormulaC10H13IO
Molecular Weight276.12 g/mol
Exact Mass276.00
IUPAC Name3-(4-iodobutyl)phenol
SMILESOc1cccc(CCCCI)c1
InChIInChI=1S/C10H13IO/c11-7-2-1-4-9-5-3-6-10(12)8-9/h3,5-6,8,12H,1-2,4,7H2
InChIKeyISDVZLDANNCBMM-UHFFFAOYSA-N
XLogP3.15
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.12
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[12-(3-hydroxyphenyl)dodecyl]phenol
CID 169297924
3-(4-hydroxybutyl)phenol
CID 19991537
3-hentriacontylphenol
CID 101292722
3-octacosylphenol
CID 101292719
3-(3-sulfanylpropyl)phenol
CID 57206434
3-[2-[2-(3-hydroxyphenyl)ethoxy]ethyl]phenol
CID 23050674
4-(6-iodohexyl)phenol
CID 23455799
7-iodoheptylbenzene
CID 14529673
3-[2-[4-[4-[2-(3-hydroxyphenyl)ethyl]phenyl]phenyl]ethyl]phenol
CID 172870683
3-nonadec-16-enylphenol
CID 85121272
ethane;5-(3-hydroxyphenyl)pentan-2-one
CID 142810997
1,4-bis(4-iodobutyl)benzene
CID 11775071

Frequently Asked Questions

What is the IUPAC name of 3-(4-iodobutyl)phenol?
The IUPAC name of 3-(4-iodobutyl)phenol (CID 174588102) is 3-(4-iodobutyl)phenol.
What is the SMILES notation for 3-(4-iodobutyl)phenol?
The canonical SMILES for 3-(4-iodobutyl)phenol is Oc1cccc(CCCCI)c1.
What is the InChIKey of 3-(4-iodobutyl)phenol?
The InChIKey is ISDVZLDANNCBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IO/c11-7-2-1-4-9-5-3-6-10(12)8-9/h3,5-6,8,12H,1-2,4,7H2.
What are the key properties of 3-(4-iodobutyl)phenol?
3-(4-iodobutyl)phenol has a molecular weight of 276.12 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodobutyl)phenol is sourced from PubChem (CID 174588102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).