1,1-dichloroheptane

C7H14Cl2 — CID 13184

IUPAC1,1-dichloroheptane
SMILESCCCCCCC(Cl)Cl
InChIInChI=1S/C7H14Cl2/c1-2-3-4-5-6-7(8)9/h7H,2-6H2,1H3
InChIKeyMEMYUUBNXYUWRG-UHFFFAOYSA-N
MW169.09 g/mol
LogP3.76
Rot. Bonds5

About 1,1-dichloroheptane

1,1-dichloroheptane (PubChem CID 13184) has the molecular formula C7H14Cl2 and a molecular weight of 169.09 g/mol. Its IUPAC name is 1,1-dichloroheptane.

Molecular Properties

Compound Name1,1-dichloroheptane
PubChem CID13184
Molecular FormulaC7H14Cl2
Molecular Weight169.09 g/mol
Exact Mass168.05
IUPAC Name1,1-dichloroheptane
SMILESCCCCCCC(Cl)Cl
InChIInChI=1S/C7H14Cl2/c1-2-3-4-5-6-7(8)9/h7H,2-6H2,1H3
InChIKeyMEMYUUBNXYUWRG-UHFFFAOYSA-N
XLogP3.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.09
LogP ≤ 53.76
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'}

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Related Compounds

butan-1-ol;1,1-dichloroheptane
CID 88631006
1,1-dichloropentane;gallane
CID 174452216
17-chlorotritriacontane
CID 87852962
1,1,37,37-tetrachloro-19-pentylheptatriaconta-9,28-diene
CID 54235384
1,1,6,6-tetrachlorohexane
CID 87407260
3-chlorohenicosane
CID 87067964
4-chloropentadecane
CID 63459834
azane;2-chloropentadecane
CID 88746937
3-chlorohexadecane
CID 63459281
4-chlorotridecane
CID 63460920
1-chlorodocosan-1-amine
CID 174773966
1-chlorohexadecan-1-ol
CID 87967130

Frequently Asked Questions

What is the IUPAC name of 1,1-dichloroheptane?
The IUPAC name of 1,1-dichloroheptane (CID 13184) is 1,1-dichloroheptane.
What is the SMILES notation for 1,1-dichloroheptane?
The canonical SMILES for 1,1-dichloroheptane is CCCCCCC(Cl)Cl.
What is the InChIKey of 1,1-dichloroheptane?
The InChIKey is MEMYUUBNXYUWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14Cl2/c1-2-3-4-5-6-7(8)9/h7H,2-6H2,1H3.
What are the key properties of 1,1-dichloroheptane?
1,1-dichloroheptane has a molecular weight of 169.09 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloroheptane is sourced from PubChem (CID 13184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).