1-(2,5-dichlorophenyl)hexane-3,4-diol

C12H16Cl2O2 — CID 83931430

IUPAC1-(2,5-dichlorophenyl)hexane-3,4-diol
SMILESCCC(O)C(O)CCc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H16Cl2O2/c1-2-11(15)12(16)6-3-8-7-9(13)4-5-10(8)14/h4-5,7,11-12,15-16H,2-3,6H2,1H3
InChIKeyGKKXCWSJASHGEE-UHFFFAOYSA-N
MW263.16 g/mol
LogP3.06
Rot. Bonds5

About 1-(2,5-dichlorophenyl)hexane-3,4-diol

1-(2,5-dichlorophenyl)hexane-3,4-diol (PubChem CID 83931430) has the molecular formula C12H16Cl2O2 and a molecular weight of 263.16 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)hexane-3,4-diol.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)hexane-3,4-diol
PubChem CID83931430
Molecular FormulaC12H16Cl2O2
Molecular Weight263.16 g/mol
Exact Mass262.05
IUPAC Name1-(2,5-dichlorophenyl)hexane-3,4-diol
SMILESCCC(O)C(O)CCc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H16Cl2O2/c1-2-11(15)12(16)6-3-8-7-9(13)4-5-10(8)14/h4-5,7,11-12,15-16H,2-3,6H2,1H3
InChIKeyGKKXCWSJASHGEE-UHFFFAOYSA-N
XLogP3.06
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-4-(2,5-dichlorophenyl)butan-2-amine
CID 95375914
1-(2-chloro-4,5-diethoxyphenyl)hexane-3,4-diol
CID 83943792
1-cyclopropyl-3-(2,5-dichlorophenyl)propan-1-ol
CID 64515130
1-(5-bromo-2-fluorophenyl)hexane-3,4-diol
CID 83933938
1-(2,5-dichlorophenyl)-3-ethylheptan-2-ol
CID 115801993
1,4-dichloro-2-(4-chloropentyl)benzene
CID 65316185
4-amino-1-(2,4-dichlorophenyl)heptan-3-ol
CID 83928392
1,4-dichloro-2-[2-(2,4-dichlorophenyl)ethyl]benzene
CID 173469759
4-(2,5-dichlorophenyl)butan-1-ol
CID 65316386
3-amino-1-(2,5-dichlorophenyl)pentan-2-one
CID 116584058
2-(2,4-dichlorophenyl)pentan-3-ol
CID 79297929
(1S,2S)-4-[2,4-dichloro-3-[(1R,2R)-1,2-dihydroxybutyl]phenyl]-1-(2,6-dichlorophenyl)butane-1,2-diol
CID 126575211

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)hexane-3,4-diol?
The IUPAC name of 1-(2,5-dichlorophenyl)hexane-3,4-diol (CID 83931430) is 1-(2,5-dichlorophenyl)hexane-3,4-diol.
What is the SMILES notation for 1-(2,5-dichlorophenyl)hexane-3,4-diol?
The canonical SMILES for 1-(2,5-dichlorophenyl)hexane-3,4-diol is CCC(O)C(O)CCc1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(2,5-dichlorophenyl)hexane-3,4-diol?
The InChIKey is GKKXCWSJASHGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2O2/c1-2-11(15)12(16)6-3-8-7-9(13)4-5-10(8)14/h4-5,7,11-12,15-16H,2-3,6H2,1H3.
What are the key properties of 1-(2,5-dichlorophenyl)hexane-3,4-diol?
1-(2,5-dichlorophenyl)hexane-3,4-diol has a molecular weight of 263.16 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)hexane-3,4-diol is sourced from PubChem (CID 83931430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).