3-chloro-3-methyloctadecane

C19H39Cl — CID 158282272

IUPAC3-chloro-3-methyloctadecane
SMILESCCCCCCCCCCCCCCCC(C)(Cl)CC
InChIInChI=1S/C19H39Cl/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19(3,20)5-2/h4-18H2,1-3H3
InChIKeyGKIUUTJNHYVCOT-UHFFFAOYSA-N
MW302.97 g/mol
LogP7.88
Rot. Bonds15

About 3-chloro-3-methyloctadecane

3-chloro-3-methyloctadecane (PubChem CID 158282272) has the molecular formula C19H39Cl and a molecular weight of 302.97 g/mol. Its IUPAC name is 3-chloro-3-methyloctadecane.

Molecular Properties

Compound Name3-chloro-3-methyloctadecane
PubChem CID158282272
Molecular FormulaC19H39Cl
Molecular Weight302.97 g/mol
Exact Mass302.27
IUPAC Name3-chloro-3-methyloctadecane
SMILESCCCCCCCCCCCCCCCC(C)(Cl)CC
InChIInChI=1S/C19H39Cl/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19(3,20)5-2/h4-18H2,1-3H3
InChIKeyGKIUUTJNHYVCOT-UHFFFAOYSA-N
XLogP7.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.97
LogP ≤ 57.88
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-2-methylheptadecane
CID 19869804
azane;2-chloro-2-methyltridecane
CID 87093642
11-chloro-11-decylpentacosane
CID 19690403
7-chloro-7-hexylheptadecane
CID 141000501
1,1,1-trichlorononane
CID 6420387
11-chloro-11-nonylhenicosane
CID 154304707
2-chloro-2-methylundecane;ethene
CID 158323150
azane;3-chloro-3-ethylheptadecane
CID 87792751
2,6-dichloro-6-methyldodecane
CID 175075248
3,3-dimethyldodecane
CID 15930786
azane;12-chloro-12-undecyltetracosane
CID 88840214
3-ethyl-3-methyldecane
CID 545661

Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-methyloctadecane?
The IUPAC name of 3-chloro-3-methyloctadecane (CID 158282272) is 3-chloro-3-methyloctadecane.
What is the SMILES notation for 3-chloro-3-methyloctadecane?
The canonical SMILES for 3-chloro-3-methyloctadecane is CCCCCCCCCCCCCCCC(C)(Cl)CC.
What is the InChIKey of 3-chloro-3-methyloctadecane?
The InChIKey is GKIUUTJNHYVCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39Cl/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19(3,20)5-2/h4-18H2,1-3H3.
What are the key properties of 3-chloro-3-methyloctadecane?
3-chloro-3-methyloctadecane has a molecular weight of 302.97 g/mol, XLogP of 7.88, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-methyloctadecane is sourced from PubChem (CID 158282272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).