1-chloro-1,5,5-trimethylcyclotridecane

C16H31Cl — CID 71162180

IUPAC1-chloro-1,5,5-trimethylcyclotridecane
SMILESCC1(C)CCCCCCCCC(C)(Cl)CCC1
InChIInChI=1S/C16H31Cl/c1-15(2)11-8-6-4-5-7-9-13-16(3,17)14-10-12-15/h4-14H2,1-3H3
InChIKeyLKXKTOQQLZSATI-UHFFFAOYSA-N
MW258.88 g/mol
LogP6.31
Rot. Bonds

About 1-chloro-1,5,5-trimethylcyclotridecane

1-chloro-1,5,5-trimethylcyclotridecane (PubChem CID 71162180) has the molecular formula C16H31Cl and a molecular weight of 258.88 g/mol. Its IUPAC name is 1-chloro-1,5,5-trimethylcyclotridecane.

Molecular Properties

Compound Name1-chloro-1,5,5-trimethylcyclotridecane
PubChem CID71162180
Molecular FormulaC16H31Cl
Molecular Weight258.88 g/mol
Exact Mass258.21
IUPAC Name1-chloro-1,5,5-trimethylcyclotridecane
SMILESCC1(C)CCCCCCCCC(C)(Cl)CCC1
InChIInChI=1S/C16H31Cl/c1-15(2)11-8-6-4-5-7-9-13-16(3,17)14-10-12-15/h4-14H2,1-3H3
InChIKeyLKXKTOQQLZSATI-UHFFFAOYSA-N
XLogP6.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.88
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-1,5,5-trimethylcyclotridecane?
The IUPAC name of 1-chloro-1,5,5-trimethylcyclotridecane (CID 71162180) is 1-chloro-1,5,5-trimethylcyclotridecane.
What is the SMILES notation for 1-chloro-1,5,5-trimethylcyclotridecane?
The canonical SMILES for 1-chloro-1,5,5-trimethylcyclotridecane is CC1(C)CCCCCCCCC(C)(Cl)CCC1.
What is the InChIKey of 1-chloro-1,5,5-trimethylcyclotridecane?
The InChIKey is LKXKTOQQLZSATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31Cl/c1-15(2)11-8-6-4-5-7-9-13-16(3,17)14-10-12-15/h4-14H2,1-3H3.
What are the key properties of 1-chloro-1,5,5-trimethylcyclotridecane?
1-chloro-1,5,5-trimethylcyclotridecane has a molecular weight of 258.88 g/mol, XLogP of 6.31, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1,5,5-trimethylcyclotridecane is sourced from PubChem (CID 71162180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).