1-iodo-2,5-dimethylhexane-1,1-diol

C8H17IO2 — CID 87700535

IUPAC1-iodo-2,5-dimethylhexane-1,1-diol
SMILESCC(C)CCC(C)C(O)(O)I
InChIInChI=1S/C8H17IO2/c1-6(2)4-5-7(3)8(9,10)11/h6-7,10-11H,4-5H2,1-3H3
InChIKeyOMCSYUYTOSTWGU-UHFFFAOYSA-N
MW272.13 g/mol
LogP2.13
Rot. Bonds4

About 1-iodo-2,5-dimethylhexane-1,1-diol

1-iodo-2,5-dimethylhexane-1,1-diol (PubChem CID 87700535) has the molecular formula C8H17IO2 and a molecular weight of 272.13 g/mol. Its IUPAC name is 1-iodo-2,5-dimethylhexane-1,1-diol.

Molecular Properties

Compound Name1-iodo-2,5-dimethylhexane-1,1-diol
PubChem CID87700535
Molecular FormulaC8H17IO2
Molecular Weight272.13 g/mol
Exact Mass272.03
IUPAC Name1-iodo-2,5-dimethylhexane-1,1-diol
SMILESCC(C)CCC(C)C(O)(O)I
InChIInChI=1S/C8H17IO2/c1-6(2)4-5-7(3)8(9,10)11/h6-7,10-11H,4-5H2,1-3H3
InChIKeyOMCSYUYTOSTWGU-UHFFFAOYSA-N
XLogP2.13
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.13
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2,3,6-trimethylheptan-2-ol
CID 59087571
2-methyl-3-(5-methylhexan-2-ylamino)butan-2-ol
CID 65332732
2,3,3,4,7-pentamethyloctane-2-thiol
CID 142509004
2,5,8-trimethylnonan-5-ol
CID 58574498
4-methylpentane-1,1-dithiol
CID 56991660
ethane;2,2,4,4,5,8-hexamethylnonane
CID 145376568
2,9-dimethyl-5,6-bis(3-methylbutyl)decane
CID 139994880
2,8-dimethyl-5-(3-methylbutyl)nonane
CID 57230829
ethane;5-methylhexan-2-ol
CID 144624886
2-hydroperoxy-4-methylpentan-2-ol
CID 71403979
2,5-dimethylhexan-2-ol;ethene
CID 144803935
1,1,1-trifluoro-7-methyl-4-(3,3,3-trifluoropropyl)octane
CID 162503458

Frequently Asked Questions

What is the IUPAC name of 1-iodo-2,5-dimethylhexane-1,1-diol?
The IUPAC name of 1-iodo-2,5-dimethylhexane-1,1-diol (CID 87700535) is 1-iodo-2,5-dimethylhexane-1,1-diol.
What is the SMILES notation for 1-iodo-2,5-dimethylhexane-1,1-diol?
The canonical SMILES for 1-iodo-2,5-dimethylhexane-1,1-diol is CC(C)CCC(C)C(O)(O)I.
What is the InChIKey of 1-iodo-2,5-dimethylhexane-1,1-diol?
The InChIKey is OMCSYUYTOSTWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17IO2/c1-6(2)4-5-7(3)8(9,10)11/h6-7,10-11H,4-5H2,1-3H3.
What are the key properties of 1-iodo-2,5-dimethylhexane-1,1-diol?
1-iodo-2,5-dimethylhexane-1,1-diol has a molecular weight of 272.13 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-2,5-dimethylhexane-1,1-diol is sourced from PubChem (CID 87700535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).