3-chloro-4-methylhexadecane

C17H35Cl — CID 63560129

IUPAC3-chloro-4-methylhexadecane
SMILESCCCCCCCCCCCCC(C)C(Cl)CC
InChIInChI=1S/C17H35Cl/c1-4-6-7-8-9-10-11-12-13-14-15-16(3)17(18)5-2/h16-17H,4-15H2,1-3H3
InChIKeyZQKKUTDMQRPQIG-UHFFFAOYSA-N
MW274.92 g/mol
LogP6.95
Rot. Bonds13

About 3-chloro-4-methylhexadecane

3-chloro-4-methylhexadecane (PubChem CID 63560129) has the molecular formula C17H35Cl and a molecular weight of 274.92 g/mol. Its IUPAC name is 3-chloro-4-methylhexadecane.

Molecular Properties

Compound Name3-chloro-4-methylhexadecane
PubChem CID63560129
Molecular FormulaC17H35Cl
Molecular Weight274.92 g/mol
Exact Mass274.24
IUPAC Name3-chloro-4-methylhexadecane
SMILESCCCCCCCCCCCCC(C)C(Cl)CC
InChIInChI=1S/C17H35Cl/c1-4-6-7-8-9-10-11-12-13-14-15-16(3)17(18)5-2/h16-17H,4-15H2,1-3H3
InChIKeyZQKKUTDMQRPQIG-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

4-chloro-5-methylundecane
CID 83051980
11,12-dimethyloctacosane
CID 23345853
11,12-dimethyltricosane
CID 173430605
16,17-dimethyltritriacontane
CID 91506561
(10S,11S)-10,11-dimethylicosane
CID 14870619
8,9-dimethylhexacosane
CID 160651612
3,4-dimethyldecane;ethane
CID 170980289
3-chloro-2-methyltetradecane
CID 63459285
4,5-dimethylnonadecane
CID 123321090
2,3-dimethylnonacosane
CID 71331945
5,6,14,15-tetramethylnonadecane
CID 123473711
8-ethyl-7-methylhexadecane
CID 56974440

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methylhexadecane?
The IUPAC name of 3-chloro-4-methylhexadecane (CID 63560129) is 3-chloro-4-methylhexadecane.
What is the SMILES notation for 3-chloro-4-methylhexadecane?
The canonical SMILES for 3-chloro-4-methylhexadecane is CCCCCCCCCCCCC(C)C(Cl)CC.
What is the InChIKey of 3-chloro-4-methylhexadecane?
The InChIKey is ZQKKUTDMQRPQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35Cl/c1-4-6-7-8-9-10-11-12-13-14-15-16(3)17(18)5-2/h16-17H,4-15H2,1-3H3.
What are the key properties of 3-chloro-4-methylhexadecane?
3-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 3-chloro-4-methylhexadecane is sourced from PubChem (CID 63560129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).