2,2,3-trichloroheptane-1,1,1-triol

C7H13Cl3O3 — CID 118276338

IUPAC2,2,3-trichloroheptane-1,1,1-triol
SMILESCCCCC(Cl)C(Cl)(Cl)C(O)(O)O
InChIInChI=1S/C7H13Cl3O3/c1-2-3-4-5(8)6(9,10)7(11,12)13/h5,11-13H,2-4H2,1H3
InChIKeyYIKFOZNHFYCUTH-UHFFFAOYSA-N
MW251.54 g/mol
LogP1.59
Rot. Bonds5

About 2,2,3-trichloroheptane-1,1,1-triol

2,2,3-trichloroheptane-1,1,1-triol (PubChem CID 118276338) has the molecular formula C7H13Cl3O3 and a molecular weight of 251.54 g/mol. Its IUPAC name is 2,2,3-trichloroheptane-1,1,1-triol.

Molecular Properties

Compound Name2,2,3-trichloroheptane-1,1,1-triol
PubChem CID118276338
Molecular FormulaC7H13Cl3O3
Molecular Weight251.54 g/mol
Exact Mass249.99
IUPAC Name2,2,3-trichloroheptane-1,1,1-triol
SMILESCCCCC(Cl)C(Cl)(Cl)C(O)(O)O
InChIInChI=1S/C7H13Cl3O3/c1-2-3-4-5(8)6(9,10)7(11,12)13/h5,11-13H,2-4H2,1H3
InChIKeyYIKFOZNHFYCUTH-UHFFFAOYSA-N
XLogP1.59
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.54
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dichloroheptan-2-ol
CID 150485073
2,2,3,3,4,4,5-heptachlorodecan-1-ol
CID 141280857
2,2,3,3,4-pentachlorooctadecanoic acid
CID 54294566
sodium 2,2,3,3,4-pentachlorooctadecanoate
CID 170848829
1,1,1,2,2,3-hexachlorohexane
CID 22151176
1,1,2-trichlorooctan-1-amine
CID 122585426
3-chloro-2,2-dimethylhexadecane
CID 63461295
1,1,1,2,2,3-hexabromo-3,4-dichlorododecane
CID 88623568
1,1-dichloropentane;gallane
CID 174452216
1,1-dichlorohexan-2-ol
CID 11019309
3,4-dichloro-3-ethenyldodec-1-ene
CID 150880814
tetrabutylphosphanium;tin(4+)
CID 160650774

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trichloroheptane-1,1,1-triol?
The IUPAC name of 2,2,3-trichloroheptane-1,1,1-triol (CID 118276338) is 2,2,3-trichloroheptane-1,1,1-triol.
What is the SMILES notation for 2,2,3-trichloroheptane-1,1,1-triol?
The canonical SMILES for 2,2,3-trichloroheptane-1,1,1-triol is CCCCC(Cl)C(Cl)(Cl)C(O)(O)O.
What is the InChIKey of 2,2,3-trichloroheptane-1,1,1-triol?
The InChIKey is YIKFOZNHFYCUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13Cl3O3/c1-2-3-4-5(8)6(9,10)7(11,12)13/h5,11-13H,2-4H2,1H3.
What are the key properties of 2,2,3-trichloroheptane-1,1,1-triol?
2,2,3-trichloroheptane-1,1,1-triol has a molecular weight of 251.54 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trichloroheptane-1,1,1-triol is sourced from PubChem (CID 118276338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).