12-chloro-13-methyl-12-undecyltetracosane

C36H73Cl — CID 88839941

IUPAC12-chloro-13-methyl-12-undecyltetracosane
SMILESCCCCCCCCCCCC(C)C(Cl)(CCCCCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C36H73Cl/c1-5-8-11-14-17-20-23-26-29-32-35(4)36(37,33-30-27-24-21-18-15-12-9-6-2)34-31-28-25-22-19-16-13-10-7-3/h35H,5-34H2,1-4H3
InChIKeyAHNZEQJWPXRDSI-UHFFFAOYSA-N
MW541.43 g/mol
LogP14.36
Rot. Bonds31

About 12-chloro-13-methyl-12-undecyltetracosane

12-chloro-13-methyl-12-undecyltetracosane (PubChem CID 88839941) has the molecular formula C36H73Cl and a molecular weight of 541.43 g/mol. Its IUPAC name is 12-chloro-13-methyl-12-undecyltetracosane.

Molecular Properties

Compound Name12-chloro-13-methyl-12-undecyltetracosane
PubChem CID88839941
Molecular FormulaC36H73Cl
Molecular Weight541.43 g/mol
Exact Mass540.54
IUPAC Name12-chloro-13-methyl-12-undecyltetracosane
SMILESCCCCCCCCCCCC(C)C(Cl)(CCCCCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C36H73Cl/c1-5-8-11-14-17-20-23-26-29-32-35(4)36(37,33-30-27-24-21-18-15-12-9-6-2)34-31-28-25-22-19-16-13-10-7-3/h35H,5-34H2,1-4H3
InChIKeyAHNZEQJWPXRDSI-UHFFFAOYSA-N
XLogP14.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds31
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.43
LogP ≤ 514.36
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

13-chloro-13-dodecyl-14-methylhexacosane
CID 88839869
azane;7-chloro-7-hexyl-8-methyltetradecane
CID 88840314
3-chloro-3-octan-2-ylpentane-1,5-diol
CID 158211848
2-chloro-2,3-dimethyltridecane
CID 87222996
2-chloro-2,3-dimethylnonane
CID 87897655
4-chloro-4,5-dimethyltridecane
CID 152641357
azane;9-butyl-8-chloro-8-heptylhexadecane
CID 88840241
(8-methyl-7-phosphanyltetradecan-7-yl)phosphane
CID 174915942
9-butyl-10-methyloctadecan-9-ol
CID 173066845
(10-methyl-9-octyloctadecan-9-yl)phosphane;hydrobromide
CID 173157963
13-decyl-11-methyl-12-nonyl-12-octyl-13-undecylpentacosane
CID 141153698
11,12-dimethylheptacosan-11-amine
CID 174255229

Frequently Asked Questions

What is the IUPAC name of 12-chloro-13-methyl-12-undecyltetracosane?
The IUPAC name of 12-chloro-13-methyl-12-undecyltetracosane (CID 88839941) is 12-chloro-13-methyl-12-undecyltetracosane.
What is the SMILES notation for 12-chloro-13-methyl-12-undecyltetracosane?
The canonical SMILES for 12-chloro-13-methyl-12-undecyltetracosane is CCCCCCCCCCCC(C)C(Cl)(CCCCCCCCCCC)CCCCCCCCCCC.
What is the InChIKey of 12-chloro-13-methyl-12-undecyltetracosane?
The InChIKey is AHNZEQJWPXRDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H73Cl/c1-5-8-11-14-17-20-23-26-29-32-35(4)36(37,33-30-27-24-21-18-15-12-9-6-2)34-31-28-25-22-19-16-13-10-7-3/h35H,5-34H2,1-4H3.
What are the key properties of 12-chloro-13-methyl-12-undecyltetracosane?
12-chloro-13-methyl-12-undecyltetracosane has a molecular weight of 541.43 g/mol, XLogP of 14.36, 31 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-13-methyl-12-undecyltetracosane is sourced from PubChem (CID 88839941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).