1,1,1,2,2,3,3,4,4,5,5,6,6-tridecachloro-10-methylundecane

C12H13Cl13 — CID 175011605

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6-tridecachloro-10-methylundecane
SMILESCC(C)CCCC(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C12H13Cl13/c1-6(2)4-3-5-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h6H,3-5H2,1-2H3
InChIKeyCOGGMLLMMZZRMP-UHFFFAOYSA-N
MW618.12 g/mol
LogP10.05
Rot. Bonds8

About 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecachloro-10-methylundecane

1,1,1,2,2,3,3,4,4,5,5,6,6-tridecachloro-10-methylundecane (PubChem CID 175011605) has the molecular formula C12H13Cl13 and a molecular weight of 618.12 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecachloro-10-methylundecane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecachloro-10-methylundecane
PubChem CID175011605
Molecular FormulaC12H13Cl13
Molecular Weight618.12 g/mol
Exact Mass611.70
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecachloro-10-methylundecane
SMILESCC(C)CCCC(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C12H13Cl13/c1-6(2)4-3-5-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h6H,3-5H2,1-2H3
InChIKeyCOGGMLLMMZZRMP-UHFFFAOYSA-N
XLogP10.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.12
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6,6-difluoro-2,10-dimethylundecane
CID 169289858
6,6-dibutyl-2-methyldecane
CID 150480915
6-butyl-2,10-dimethyl-6-(4-methylpentyl)undecane
CID 157290295
1,1,1,2,2-pentafluoro-6-methylheptane
CID 20579538
2,22-dimethyltricosane
CID 58100191
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
6-fluoro-2,6-dimethylundecane
CID 155274662
N-(2,6-dimethylheptan-2-yl)hydroxylamine
CID 138599633
2,2-dimethoxy-6,10,14-trimethylpentadecane
CID 118520250
[dichloro-[hydroxy-[(7S)-3,7,11-trimethyldodecoxy]phosphoryl]methyl]phosphonic acid
CID 138393309
3,3,7-trimethyloctan-2-one
CID 88712465
2,2,7,13-tetramethyltetradecane
CID 164934007

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecachloro-10-methylundecane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecachloro-10-methylundecane (CID 175011605) is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecachloro-10-methylundecane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecachloro-10-methylundecane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecachloro-10-methylundecane is CC(C)CCCC(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecachloro-10-methylundecane?
The InChIKey is COGGMLLMMZZRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl13/c1-6(2)4-3-5-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h6H,3-5H2,1-2H3.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecachloro-10-methylundecane?
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecachloro-10-methylundecane has a molecular weight of 618.12 g/mol, XLogP of 10.05, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecachloro-10-methylundecane is sourced from PubChem (CID 175011605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).