4-chloro-4,5-dimethyltridecane

C15H31Cl — CID 152641357

IUPAC4-chloro-4,5-dimethyltridecane
SMILESCCCCCCCCC(C)C(C)(Cl)CCC
InChIInChI=1S/C15H31Cl/c1-5-7-8-9-10-11-12-14(3)15(4,16)13-6-2/h14H,5-13H2,1-4H3
InChIKeyZFQBCRUCKWIMMA-UHFFFAOYSA-N
MW246.87 g/mol
LogP6.17
Rot. Bonds10

About 4-chloro-4,5-dimethyltridecane

4-chloro-4,5-dimethyltridecane (PubChem CID 152641357) has the molecular formula C15H31Cl and a molecular weight of 246.87 g/mol. Its IUPAC name is 4-chloro-4,5-dimethyltridecane.

Molecular Properties

Compound Name4-chloro-4,5-dimethyltridecane
PubChem CID152641357
Molecular FormulaC15H31Cl
Molecular Weight246.87 g/mol
Exact Mass246.21
IUPAC Name4-chloro-4,5-dimethyltridecane
SMILESCCCCCCCCC(C)C(C)(Cl)CCC
InChIInChI=1S/C15H31Cl/c1-5-7-8-9-10-11-12-14(3)15(4,16)13-6-2/h14H,5-13H2,1-4H3
InChIKeyZFQBCRUCKWIMMA-UHFFFAOYSA-N
XLogP6.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.87
LogP ≤ 56.17
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

2-chloro-2,3-dimethyltridecane
CID 87222996
2-chloro-2,3-dimethylnonane
CID 87897655
(4-chloro-4,5-dimethylhenicosyl)-dimethoxysilane
CID 173109650
CID 19752067
CID 19752067
12-chloro-13-methyl-12-undecyltetracosane
CID 88839941
13-chloro-13-dodecyl-14-methylhexacosane
CID 88839869
azane;7-chloro-7-hexyl-8-methyltetradecane
CID 88840314
2,2,3-trimethylundecane
CID 21285055
azane;1,4-dichloro-4,5-dimethylundecan-2-ol
CID 87699887
3-chloro-3,4-dimethyldodec-1-ene
CID 150187034
5,6-dimethyl-5-propyltridecane-4,4-diol
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3-chloro-3-octan-2-ylpentane-1,5-diol
CID 158211848

Frequently Asked Questions

What is the IUPAC name of 4-chloro-4,5-dimethyltridecane?
The IUPAC name of 4-chloro-4,5-dimethyltridecane (CID 152641357) is 4-chloro-4,5-dimethyltridecane.
What is the SMILES notation for 4-chloro-4,5-dimethyltridecane?
The canonical SMILES for 4-chloro-4,5-dimethyltridecane is CCCCCCCCC(C)C(C)(Cl)CCC.
What is the InChIKey of 4-chloro-4,5-dimethyltridecane?
The InChIKey is ZFQBCRUCKWIMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31Cl/c1-5-7-8-9-10-11-12-14(3)15(4,16)13-6-2/h14H,5-13H2,1-4H3.
What are the key properties of 4-chloro-4,5-dimethyltridecane?
4-chloro-4,5-dimethyltridecane has a molecular weight of 246.87 g/mol, XLogP of 6.17, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4,5-dimethyltridecane is sourced from PubChem (CID 152641357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).