2-chloro-4-methylhexadecane

C17H35Cl — CID 64720574

IUPAC2-chloro-4-methylhexadecane
SMILESCCCCCCCCCCCCC(C)CC(C)Cl
InChIInChI=1S/C17H35Cl/c1-4-5-6-7-8-9-10-11-12-13-14-16(2)15-17(3)18/h16-17H,4-15H2,1-3H3
InChIKeyPOEHKUJZJFUEJX-UHFFFAOYSA-N
MW274.92 g/mol
LogP6.95
Rot. Bonds13

About 2-chloro-4-methylhexadecane

2-chloro-4-methylhexadecane (PubChem CID 64720574) has the molecular formula C17H35Cl and a molecular weight of 274.92 g/mol. Its IUPAC name is 2-chloro-4-methylhexadecane.

Molecular Properties

Compound Name2-chloro-4-methylhexadecane
PubChem CID64720574
Molecular FormulaC17H35Cl
Molecular Weight274.92 g/mol
Exact Mass274.24
IUPAC Name2-chloro-4-methylhexadecane
SMILESCCCCCCCCCCCCC(C)CC(C)Cl
InChIInChI=1S/C17H35Cl/c1-4-5-6-7-8-9-10-11-12-13-14-16(2)15-17(3)18/h16-17H,4-15H2,1-3H3
InChIKeyPOEHKUJZJFUEJX-UHFFFAOYSA-N
XLogP6.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.92
LogP ≤ 56.95
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-4-methyldecane
CID 64720351
6,8-dimethylhexadecane
CID 91185725
1-[(6-chloro-4-methylheptoxy)methoxy]nonane
CID 172535231
15,19,21-trimethylheptatriacontane
CID 20837834
(4R,6S)-4,6-dimethyldodecane
CID 162976966
2,4-dimethyltetradecane
CID 53423723
(4S)-2,4-dimethylicosane
CID 134952934
5,15,17-trimethylpentatriacontane
CID 172565406
9-methyldocosane
CID 22223822
10,20-dimethyltriacontane
CID 91752048
13-methyldotriacontane
CID 6430396
6-methyloctacosane
CID 22223942

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methylhexadecane?
The IUPAC name of 2-chloro-4-methylhexadecane (CID 64720574) is 2-chloro-4-methylhexadecane.
What is the SMILES notation for 2-chloro-4-methylhexadecane?
The canonical SMILES for 2-chloro-4-methylhexadecane is CCCCCCCCCCCCC(C)CC(C)Cl.
What is the InChIKey of 2-chloro-4-methylhexadecane?
The InChIKey is POEHKUJZJFUEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35Cl/c1-4-5-6-7-8-9-10-11-12-13-14-16(2)15-17(3)18/h16-17H,4-15H2,1-3H3.
What are the key properties of 2-chloro-4-methylhexadecane?
2-chloro-4-methylhexadecane has a molecular weight of 274.92 g/mol, XLogP of 6.95, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methylhexadecane is sourced from PubChem (CID 64720574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).