1,1,2,3,7-pentachloroheptane

C7H11Cl5 — CID 90233122

IUPAC1,1,2,3,7-pentachloroheptane
SMILESClCCCCC(Cl)C(Cl)C(Cl)Cl
InChIInChI=1S/C7H11Cl5/c8-4-2-1-3-5(9)6(10)7(11)12/h5-7H,1-4H2
InChIKeyFCVBKEBQRLFDID-UHFFFAOYSA-N
MW272.43 g/mol
LogP4.41
Rot. Bonds6

About 1,1,2,3,7-pentachloroheptane

1,1,2,3,7-pentachloroheptane (PubChem CID 90233122) has the molecular formula C7H11Cl5 and a molecular weight of 272.43 g/mol. Its IUPAC name is 1,1,2,3,7-pentachloroheptane.

Molecular Properties

Compound Name1,1,2,3,7-pentachloroheptane
PubChem CID90233122
Molecular FormulaC7H11Cl5
Molecular Weight272.43 g/mol
Exact Mass269.93
IUPAC Name1,1,2,3,7-pentachloroheptane
SMILESClCCCCC(Cl)C(Cl)C(Cl)Cl
InChIInChI=1S/C7H11Cl5/c8-4-2-1-3-5(9)6(10)7(11)12/h5-7H,1-4H2
InChIKeyFCVBKEBQRLFDID-UHFFFAOYSA-N
XLogP4.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,1,2,3,7-pentachloroheptane 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

2,3,9-trichlorononane-1,1-diol
CID 118275866
1,5,6,7,8,9-hexachlorodecane
CID 88737349
3,4,18-trichloro-2-methyloctadecanoic acid
CID 87906411
2,3,4,18-tetrachlorooctadecanoic acid
CID 118195492
trimethoxy-(2,3,8-trichloro-1-fluorooctyl)silane
CID 175038963
1,2,3,4,6,10-hexachlorodecane
CID 88737351
CID 87098051
CID 87098051
1,2,15-trichloropentadecane-1-sulfonic acid
CID 87485240
2,6-dichlorohexylphosphane
CID 20570467
1,5-dichlorononane
CID 57182000
3,6-dichlorohexan-2-ylsilane
CID 173228280
2,10-dichlorodecane-1,1,1-triol
CID 118276052

Frequently Asked Questions

What is the IUPAC name of 1,1,2,3,7-pentachloroheptane?
The IUPAC name of 1,1,2,3,7-pentachloroheptane (CID 90233122) is 1,1,2,3,7-pentachloroheptane.
What is the SMILES notation for 1,1,2,3,7-pentachloroheptane?
The canonical SMILES for 1,1,2,3,7-pentachloroheptane is ClCCCCC(Cl)C(Cl)C(Cl)Cl.
What is the InChIKey of 1,1,2,3,7-pentachloroheptane?
The InChIKey is FCVBKEBQRLFDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11Cl5/c8-4-2-1-3-5(9)6(10)7(11)12/h5-7H,1-4H2.
What are the key properties of 1,1,2,3,7-pentachloroheptane?
1,1,2,3,7-pentachloroheptane has a molecular weight of 272.43 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,3,7-pentachloroheptane is sourced from PubChem (CID 90233122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).