1,1,1,2,3-pentachlorodecan-2-ylbenzene

C16H21Cl5 — CID 150798640

IUPAC1,1,1,2,3-pentachlorodecan-2-ylbenzene
SMILESCCCCCCCC(Cl)C(Cl)(c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H21Cl5/c1-2-3-4-5-9-12-14(17)15(18,16(19,20)21)13-10-7-6-8-11-13/h6-8,10-11,14H,2-5,9,12H2,1H3
InChIKeyKFJMQXSZXAFFCO-UHFFFAOYSA-N
MW390.61 g/mol
LogP7.46
Rot. Bonds8

About 1,1,1,2,3-pentachlorodecan-2-ylbenzene

1,1,1,2,3-pentachlorodecan-2-ylbenzene (PubChem CID 150798640) has the molecular formula C16H21Cl5 and a molecular weight of 390.61 g/mol. Its IUPAC name is 1,1,1,2,3-pentachlorodecan-2-ylbenzene.

Molecular Properties

Compound Name1,1,1,2,3-pentachlorodecan-2-ylbenzene
PubChem CID150798640
Molecular FormulaC16H21Cl5
Molecular Weight390.61 g/mol
Exact Mass388.01
IUPAC Name1,1,1,2,3-pentachlorodecan-2-ylbenzene
SMILESCCCCCCCC(Cl)C(Cl)(c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H21Cl5/c1-2-3-4-5-9-12-14(17)15(18,16(19,20)21)13-10-7-6-8-11-13/h6-8,10-11,14H,2-5,9,12H2,1H3
InChIKeyKFJMQXSZXAFFCO-UHFFFAOYSA-N
XLogP7.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 57.46
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

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(1,1-dichloro-2-ethenyldecyl)benzene
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CID 151297079
(3-ethyl-2-methylnonan-2-yl)benzene
CID 143461703
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CID 63420123
(1,1-dimethoxy-2-octyldodecyl)benzene
CID 150569123
1,1,2,2,3-pentabromododecylbenzene
CID 67852937
(1,1-dimethoxy-2-octylundecyl)benzene
CID 151680252
2,2-dichloroundecan-3-ylbenzene
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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,3-pentachlorodecan-2-ylbenzene?
The IUPAC name of 1,1,1,2,3-pentachlorodecan-2-ylbenzene (CID 150798640) is 1,1,1,2,3-pentachlorodecan-2-ylbenzene.
What is the SMILES notation for 1,1,1,2,3-pentachlorodecan-2-ylbenzene?
The canonical SMILES for 1,1,1,2,3-pentachlorodecan-2-ylbenzene is CCCCCCCC(Cl)C(Cl)(c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1,2,3-pentachlorodecan-2-ylbenzene?
The InChIKey is KFJMQXSZXAFFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl5/c1-2-3-4-5-9-12-14(17)15(18,16(19,20)21)13-10-7-6-8-11-13/h6-8,10-11,14H,2-5,9,12H2,1H3.
What are the key properties of 1,1,1,2,3-pentachlorodecan-2-ylbenzene?
1,1,1,2,3-pentachlorodecan-2-ylbenzene has a molecular weight of 390.61 g/mol, XLogP of 7.46, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3-pentachlorodecan-2-ylbenzene is sourced from PubChem (CID 150798640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).