13-chloro-13-dodecyl-14-methylhexacosane

C39H79Cl — CID 88839869

IUPAC13-chloro-13-dodecyl-14-methylhexacosane
SMILESCCCCCCCCCCCCC(C)C(Cl)(CCCCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C39H79Cl/c1-5-8-11-14-17-20-23-26-29-32-35-38(4)39(40,36-33-30-27-24-21-18-15-12-9-6-2)37-34-31-28-25-22-19-16-13-10-7-3/h38H,5-37H2,1-4H3
InChIKeyGJMVXGMMSRUDPN-UHFFFAOYSA-N
MW583.51 g/mol
LogP15.53
Rot. Bonds34

About 13-chloro-13-dodecyl-14-methylhexacosane

13-chloro-13-dodecyl-14-methylhexacosane (PubChem CID 88839869) has the molecular formula C39H79Cl and a molecular weight of 583.51 g/mol. Its IUPAC name is 13-chloro-13-dodecyl-14-methylhexacosane.

Molecular Properties

Compound Name13-chloro-13-dodecyl-14-methylhexacosane
PubChem CID88839869
Molecular FormulaC39H79Cl
Molecular Weight583.51 g/mol
Exact Mass582.59
IUPAC Name13-chloro-13-dodecyl-14-methylhexacosane
SMILESCCCCCCCCCCCCC(C)C(Cl)(CCCCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C39H79Cl/c1-5-8-11-14-17-20-23-26-29-32-35-38(4)39(40,36-33-30-27-24-21-18-15-12-9-6-2)37-34-31-28-25-22-19-16-13-10-7-3/h38H,5-37H2,1-4H3
InChIKeyGJMVXGMMSRUDPN-UHFFFAOYSA-N
XLogP15.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds34
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.51
LogP ≤ 515.53
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

12-chloro-13-methyl-12-undecyltetracosane
CID 88839941
azane;7-chloro-7-hexyl-8-methyltetradecane
CID 88840314
3-chloro-3-octan-2-ylpentane-1,5-diol
CID 158211848
2-chloro-2,3-dimethylnonane
CID 87897655
2-chloro-2,3-dimethyltridecane
CID 87222996
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 13-chloro-13-dodecyl-14-methylhexacosane?
The IUPAC name of 13-chloro-13-dodecyl-14-methylhexacosane (CID 88839869) is 13-chloro-13-dodecyl-14-methylhexacosane.
What is the SMILES notation for 13-chloro-13-dodecyl-14-methylhexacosane?
The canonical SMILES for 13-chloro-13-dodecyl-14-methylhexacosane is CCCCCCCCCCCCC(C)C(Cl)(CCCCCCCCCCCC)CCCCCCCCCCCC.
What is the InChIKey of 13-chloro-13-dodecyl-14-methylhexacosane?
The InChIKey is GJMVXGMMSRUDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H79Cl/c1-5-8-11-14-17-20-23-26-29-32-35-38(4)39(40,36-33-30-27-24-21-18-15-12-9-6-2)37-34-31-28-25-22-19-16-13-10-7-3/h38H,5-37H2,1-4H3.
What are the key properties of 13-chloro-13-dodecyl-14-methylhexacosane?
13-chloro-13-dodecyl-14-methylhexacosane has a molecular weight of 583.51 g/mol, XLogP of 15.53, 34 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-13-dodecyl-14-methylhexacosane is sourced from PubChem (CID 88839869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).