7,7,7-trichloroheptane-3,3-diol

C7H13Cl3O2 — CID 174561037

IUPAC7,7,7-trichloroheptane-3,3-diol
SMILESCCC(O)(O)CCCC(Cl)(Cl)Cl
InChIInChI=1S/C7H13Cl3O2/c1-2-6(11,12)4-3-5-7(8,9)10/h11-12H,2-5H2,1H3
InChIKeyBQHRQKKXWHEJNI-UHFFFAOYSA-N
MW235.54 g/mol
LogP2.62
Rot. Bonds4

About 7,7,7-trichloroheptane-3,3-diol

7,7,7-trichloroheptane-3,3-diol (PubChem CID 174561037) has the molecular formula C7H13Cl3O2 and a molecular weight of 235.54 g/mol. Its IUPAC name is 7,7,7-trichloroheptane-3,3-diol.

Molecular Properties

Compound Name7,7,7-trichloroheptane-3,3-diol
PubChem CID174561037
Molecular FormulaC7H13Cl3O2
Molecular Weight235.54 g/mol
Exact Mass234.00
IUPAC Name7,7,7-trichloroheptane-3,3-diol
SMILESCCC(O)(O)CCCC(Cl)(Cl)Cl
InChIInChI=1S/C7H13Cl3O2/c1-2-6(11,12)4-3-5-7(8,9)10/h11-12H,2-5H2,1H3
InChIKeyBQHRQKKXWHEJNI-UHFFFAOYSA-N
XLogP2.62
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.54
LogP ≤ 52.62
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'}

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Related Compounds

octane-3,3-diol
CID 157318438
nonane-3,3-diol
CID 22472104
CID 162309133
CID 162309133
pentane-1,3,3-triol
CID 22001019
1-bromopentane-3,3-diol
CID 141205989
1,1,1-trichlorononane
CID 6420387
methanol;1,1,1-trichloropropane
CID 160733692
14,14-dihydroxyhexadecanoic acid
CID 146242114
methyl 5,5-dihydroxyheptanoate
CID 174405029
4,4-dichlorohexan-1-ol
CID 163217202
acetic acid;bis(1,1,1-trichloropropane)
CID 173372937
acetic acid;1,1,1-trichloropropane
CID 173429794

Frequently Asked Questions

What is the IUPAC name of 7,7,7-trichloroheptane-3,3-diol?
The IUPAC name of 7,7,7-trichloroheptane-3,3-diol (CID 174561037) is 7,7,7-trichloroheptane-3,3-diol.
What is the SMILES notation for 7,7,7-trichloroheptane-3,3-diol?
The canonical SMILES for 7,7,7-trichloroheptane-3,3-diol is CCC(O)(O)CCCC(Cl)(Cl)Cl.
What is the InChIKey of 7,7,7-trichloroheptane-3,3-diol?
The InChIKey is BQHRQKKXWHEJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13Cl3O2/c1-2-6(11,12)4-3-5-7(8,9)10/h11-12H,2-5H2,1H3.
What are the key properties of 7,7,7-trichloroheptane-3,3-diol?
7,7,7-trichloroheptane-3,3-diol has a molecular weight of 235.54 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,7-trichloroheptane-3,3-diol is sourced from PubChem (CID 174561037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).