4-(chloromethyl)-2-methyltridecane

C15H31Cl — CID 66035866

IUPAC4-(chloromethyl)-2-methyltridecane
SMILESCCCCCCCCCC(CCl)CC(C)C
InChIInChI=1S/C15H31Cl/c1-4-5-6-7-8-9-10-11-15(13-16)12-14(2)3/h14-15H,4-13H2,1-3H3
InChIKeyKSHSFGNEBLVGMX-UHFFFAOYSA-N
MW246.87 g/mol
LogP6.03
Rot. Bonds11

About 4-(chloromethyl)-2-methyltridecane

4-(chloromethyl)-2-methyltridecane (PubChem CID 66035866) has the molecular formula C15H31Cl and a molecular weight of 246.87 g/mol. Its IUPAC name is 4-(chloromethyl)-2-methyltridecane.

Molecular Properties

Compound Name4-(chloromethyl)-2-methyltridecane
PubChem CID66035866
Molecular FormulaC15H31Cl
Molecular Weight246.87 g/mol
Exact Mass246.21
IUPAC Name4-(chloromethyl)-2-methyltridecane
SMILESCCCCCCCCCC(CCl)CC(C)C
InChIInChI=1S/C15H31Cl/c1-4-5-6-7-8-9-10-11-15(13-16)12-14(2)3/h14-15H,4-13H2,1-3H3
InChIKeyKSHSFGNEBLVGMX-UHFFFAOYSA-N
XLogP6.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.87
LogP ≤ 56.03
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

1-chloro-2-(chloromethyl)undecane
CID 79448197
4-ethyl-2-methyldecane
CID 19893744
4-(chloromethyl)tridecane
CID 66033644
2-(2-methylpropyl)decan-1-amine
CID 63498111
4-(bromomethyl)-2-methylundecane
CID 66049402
2-(2-methylpropyl)undecan-1-ol
CID 66059386
13-(chloromethyl)pentacosane;N,N-dimethylmethanamine
CID 87988252
2-(2-methylpropyl)heptan-1-amine
CID 62505521
2-(2-methylpropyl)heptan-1-ol
CID 66058548
N-methyl-2-(2-methylpropyl)nonan-1-amine
CID 63496028
2,4,5-trimethyldodecane
CID 123969029
N-ethyl-2-(2-methylpropyl)decan-1-amine
CID 55194495

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-methyltridecane?
The IUPAC name of 4-(chloromethyl)-2-methyltridecane (CID 66035866) is 4-(chloromethyl)-2-methyltridecane.
What is the SMILES notation for 4-(chloromethyl)-2-methyltridecane?
The canonical SMILES for 4-(chloromethyl)-2-methyltridecane is CCCCCCCCCC(CCl)CC(C)C.
What is the InChIKey of 4-(chloromethyl)-2-methyltridecane?
The InChIKey is KSHSFGNEBLVGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31Cl/c1-4-5-6-7-8-9-10-11-15(13-16)12-14(2)3/h14-15H,4-13H2,1-3H3.
What are the key properties of 4-(chloromethyl)-2-methyltridecane?
4-(chloromethyl)-2-methyltridecane has a molecular weight of 246.87 g/mol, XLogP of 6.03, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-methyltridecane is sourced from PubChem (CID 66035866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).