3-chloro-2,2-dimethylhexadecane

C18H37Cl — CID 63461295

IUPAC3-chloro-2,2-dimethylhexadecane
SMILESCCCCCCCCCCCCCC(Cl)C(C)(C)C
InChIInChI=1S/C18H37Cl/c1-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(2,3)4/h17H,5-16H2,1-4H3
InChIKeyZZWZEHVNUZPSDR-UHFFFAOYSA-N
MW288.95 g/mol
LogP7.34
Rot. Bonds12

About 3-chloro-2,2-dimethylhexadecane

3-chloro-2,2-dimethylhexadecane (PubChem CID 63461295) has the molecular formula C18H37Cl and a molecular weight of 288.95 g/mol. Its IUPAC name is 3-chloro-2,2-dimethylhexadecane.

Molecular Properties

Compound Name3-chloro-2,2-dimethylhexadecane
PubChem CID63461295
Molecular FormulaC18H37Cl
Molecular Weight288.95 g/mol
Exact Mass288.26
IUPAC Name3-chloro-2,2-dimethylhexadecane
SMILESCCCCCCCCCCCCCC(Cl)C(C)(C)C
InChIInChI=1S/C18H37Cl/c1-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(2,3)4/h17H,5-16H2,1-4H3
InChIKeyZZWZEHVNUZPSDR-UHFFFAOYSA-N
XLogP7.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.95
LogP ≤ 57.34
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

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1,1-dichloroheptane
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3-chloro-2,2,7,7-tetramethyloctane
CID 63460555
3-chloro-2-methyltetradecane
CID 63459285
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CID 21285055
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethylhexadecane?
The IUPAC name of 3-chloro-2,2-dimethylhexadecane (CID 63461295) is 3-chloro-2,2-dimethylhexadecane.
What is the SMILES notation for 3-chloro-2,2-dimethylhexadecane?
The canonical SMILES for 3-chloro-2,2-dimethylhexadecane is CCCCCCCCCCCCCC(Cl)C(C)(C)C.
What is the InChIKey of 3-chloro-2,2-dimethylhexadecane?
The InChIKey is ZZWZEHVNUZPSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37Cl/c1-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(2,3)4/h17H,5-16H2,1-4H3.
What are the key properties of 3-chloro-2,2-dimethylhexadecane?
3-chloro-2,2-dimethylhexadecane has a molecular weight of 288.95 g/mol, XLogP of 7.34, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethylhexadecane is sourced from PubChem (CID 63461295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).