1,1-dichloroethane;pentylbenzene

C13H20Cl2 — CID 158559289

IUPAC1,1-dichloroethane;pentylbenzene
SMILESCC(Cl)Cl.CCCCCc1ccccc1
InChIInChI=1S/C11H16.C2H4Cl2/c1-2-3-5-8-11-9-6-4-7-10-11;1-2(3)4/h4,6-7,9-10H,2-3,5,8H2,1H3;2H,1H3
InChIKeyHQRIJRKWQLLHOV-UHFFFAOYSA-N
MW247.21 g/mol
LogP5.23
Rot. Bonds4

About 1,1-dichloroethane;pentylbenzene

1,1-dichloroethane;pentylbenzene (PubChem CID 158559289) has the molecular formula C13H20Cl2 and a molecular weight of 247.21 g/mol. Its IUPAC name is 1,1-dichloroethane;pentylbenzene.

Molecular Properties

Compound Name1,1-dichloroethane;pentylbenzene
PubChem CID158559289
Molecular FormulaC13H20Cl2
Molecular Weight247.21 g/mol
Exact Mass246.09
IUPAC Name1,1-dichloroethane;pentylbenzene
SMILESCC(Cl)Cl.CCCCCc1ccccc1
InChIInChI=1S/C11H16.C2H4Cl2/c1-2-3-5-8-11-9-6-4-7-10-11;1-2(3)4/h4,6-7,9-10H,2-3,5,8H2,1H3;2H,1H3
InChIKeyHQRIJRKWQLLHOV-UHFFFAOYSA-N
XLogP5.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500247.21
LogP ≤ 55.23
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

octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
hexylbenzene;hydrogen peroxide
CID 90001206
CID 67791041
CID 67791041
dodecylbenzene;sulfane
CID 20560423
azane;tetradecylbenzene
CID 70503489
dichlorophosphane;octylbenzene
CID 173449895
sodium;hydride;pentadecylbenzene
CID 173461904
potassium;hydride;octadecylbenzene
CID 173344678

Frequently Asked Questions

What is the IUPAC name of 1,1-dichloroethane;pentylbenzene?
The IUPAC name of 1,1-dichloroethane;pentylbenzene (CID 158559289) is 1,1-dichloroethane;pentylbenzene.
What is the SMILES notation for 1,1-dichloroethane;pentylbenzene?
The canonical SMILES for 1,1-dichloroethane;pentylbenzene is CC(Cl)Cl.CCCCCc1ccccc1.
What is the InChIKey of 1,1-dichloroethane;pentylbenzene?
The InChIKey is HQRIJRKWQLLHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16.C2H4Cl2/c1-2-3-5-8-11-9-6-4-7-10-11;1-2(3)4/h4,6-7,9-10H,2-3,5,8H2,1H3;2H,1H3.
What are the key properties of 1,1-dichloroethane;pentylbenzene?
1,1-dichloroethane;pentylbenzene has a molecular weight of 247.21 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloroethane;pentylbenzene is sourced from PubChem (CID 158559289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).