1,1,1,3,3,3-hexachloropropan-2-one;(4-methylphenyl)methanol

C11H10Cl6O2 — CID 91571540

IUPAC1,1,1,3,3,3-hexachloropropan-2-one;(4-methylphenyl)methanol
SMILESCc1ccc(CO)cc1.O=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C8H10O.C3Cl6O/c1-7-2-4-8(6-9)5-3-7;4-2(5,6)1(10)3(7,8)9/h2-5,9H,6H2,1H3;
InChIKeyOJZCFTJNZTXFIO-UHFFFAOYSA-N
MW386.92 g/mol
LogP4.78
Rot. Bonds1

About 1,1,1,3,3,3-hexachloropropan-2-one;(4-methylphenyl)methanol

1,1,1,3,3,3-hexachloropropan-2-one;(4-methylphenyl)methanol (PubChem CID 91571540) has the molecular formula C11H10Cl6O2 and a molecular weight of 386.92 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexachloropropan-2-one;(4-methylphenyl)methanol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexachloropropan-2-one;(4-methylphenyl)methanol
PubChem CID91571540
Molecular FormulaC11H10Cl6O2
Molecular Weight386.92 g/mol
Exact Mass383.88
IUPAC Name1,1,1,3,3,3-hexachloropropan-2-one;(4-methylphenyl)methanol
SMILESCc1ccc(CO)cc1.O=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C8H10O.C3Cl6O/c1-7-2-4-8(6-9)5-3-7;4-2(5,6)1(10)3(7,8)9/h2-5,9H,6H2,1H3;
InChIKeyOJZCFTJNZTXFIO-UHFFFAOYSA-N
XLogP4.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.92
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,1,3,3,3-hexachloropropan-2-one;(4-methylphenyl)methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methylphenyl)methanol
CID 138734499
ethane;(4-methylphenyl)methanol;hydrate
CID 144684706
1-(iodomethyl)-4-methylbenzene;(4-methylphenyl)methanol
CID 157395568
1-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)urea
CID 64794146
[4-(hydroxymethyl)benzoyl] 4-methylbenzenecarboperoxoate
CID 163593523
[4-[4-[[4-(4-methylphenyl)phenyl]methyl]phenyl]phenyl]methanol
CID 121329886
3-[4-(hydroxymethyl)phenyl]-2-(4-methylphenyl)propanoic acid
CID 82160685
dichloromethane;4-methylbenzaldehyde;(4-methylphenyl)methanol
CID 160602999
(4-chlorophenyl)methanol;4-methylphenol
CID 158049041
acetic acid;[4-(hydroxymethyl)phenyl]methanol
CID 71354218
[4-(hydroxymethyl)phenyl] N-[(4-methylphenyl)methyl]carbamate
CID 21130773
2,2-difluoro-3-(4-methylphenyl)propanoyl chloride
CID 105473373

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexachloropropan-2-one;(4-methylphenyl)methanol?
The IUPAC name of 1,1,1,3,3,3-hexachloropropan-2-one;(4-methylphenyl)methanol (CID 91571540) is 1,1,1,3,3,3-hexachloropropan-2-one;(4-methylphenyl)methanol.
What is the SMILES notation for 1,1,1,3,3,3-hexachloropropan-2-one;(4-methylphenyl)methanol?
The canonical SMILES for 1,1,1,3,3,3-hexachloropropan-2-one;(4-methylphenyl)methanol is Cc1ccc(CO)cc1.O=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1,3,3,3-hexachloropropan-2-one;(4-methylphenyl)methanol?
The InChIKey is OJZCFTJNZTXFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O.C3Cl6O/c1-7-2-4-8(6-9)5-3-7;4-2(5,6)1(10)3(7,8)9/h2-5,9H,6H2,1H3;.
What are the key properties of 1,1,1,3,3,3-hexachloropropan-2-one;(4-methylphenyl)methanol?
1,1,1,3,3,3-hexachloropropan-2-one;(4-methylphenyl)methanol has a molecular weight of 386.92 g/mol, XLogP of 4.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexachloropropan-2-one;(4-methylphenyl)methanol is sourced from PubChem (CID 91571540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).