10-O-(2,6-dichlorophenyl) 1-O-pentadecyl decanedioate

C31H50Cl2O4 — CID 91729717

IUPAC10-O-(2,6-dichlorophenyl) 1-O-pentadecyl decanedioate
SMILESCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)Oc1c(Cl)cccc1Cl
InChIInChI=1S/C31H50Cl2O4/c1-2-3-4-5-6-7-8-9-10-11-14-17-20-26-36-29(34)24-18-15-12-13-16-19-25-30(35)37-31-27(32)22-21-23-28(31)33/h21-23H,2-20,24-26H2,1H3
InChIKeyHHYMTNDRQVAUKH-UHFFFAOYSA-N
MW557.64 g/mol
LogP10.65
Rot. Bonds24

About 10-O-(2,6-dichlorophenyl) 1-O-pentadecyl decanedioate

10-O-(2,6-dichlorophenyl) 1-O-pentadecyl decanedioate (PubChem CID 91729717) has the molecular formula C31H50Cl2O4 and a molecular weight of 557.64 g/mol. Its IUPAC name is 10-O-(2,6-dichlorophenyl) 1-O-pentadecyl decanedioate.

Molecular Properties

Compound Name10-O-(2,6-dichlorophenyl) 1-O-pentadecyl decanedioate
PubChem CID91729717
Molecular FormulaC31H50Cl2O4
Molecular Weight557.64 g/mol
Exact Mass556.31
IUPAC Name10-O-(2,6-dichlorophenyl) 1-O-pentadecyl decanedioate
SMILESCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)Oc1c(Cl)cccc1Cl
InChIInChI=1S/C31H50Cl2O4/c1-2-3-4-5-6-7-8-9-10-11-14-17-20-26-36-29(34)24-18-15-12-13-16-19-25-30(35)37-31-27(32)22-21-23-28(31)33/h21-23H,2-20,24-26H2,1H3
InChIKeyHHYMTNDRQVAUKH-UHFFFAOYSA-N
XLogP10.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.64
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5-O-(2-chloro-6-fluorophenyl) 1-O-dodecyl pentanedioate
CID 91705818
1-O-dodecyl 6-O-(2,3,6-trichlorophenyl) hexanedioate
CID 91713645
bis(2,6-dichlorophenyl) heptanedioate
CID 91712714
1-O-octyl 6-O-(2,3,5,6-tetrachlorophenyl) hexanedioate
CID 91713610
1-O-hexyl 10-O-(2,3,5,6-tetrachlorophenyl) decanedioate
CID 91729363
(3-chloro-2-nonanoyloxyphenyl) nonanoate
CID 140675728
5-O-(2,3-dichlorophenyl) 1-O-octyl pentanedioate
CID 91706953
5-O-(2,3-dichlorophenyl) 1-O-nonyl pentanedioate
CID 91709298
1-O-butyl 6-O-(2,3,6-trichlorophenyl) hexanedioate
CID 91713532
5-O-(2,3-dichlorophenyl) 1-O-pentyl pentanedioate
CID 91708768
1-O-hexyl 5-O-(2,3,5,6-tetrachlorophenyl) pentanedioate
CID 91705435
10-O-(3-chlorophenyl) 1-O-nonyl decanedioate
CID 91729529

Frequently Asked Questions

What is the IUPAC name of 10-O-(2,6-dichlorophenyl) 1-O-pentadecyl decanedioate?
The IUPAC name of 10-O-(2,6-dichlorophenyl) 1-O-pentadecyl decanedioate (CID 91729717) is 10-O-(2,6-dichlorophenyl) 1-O-pentadecyl decanedioate.
What is the SMILES notation for 10-O-(2,6-dichlorophenyl) 1-O-pentadecyl decanedioate?
The canonical SMILES for 10-O-(2,6-dichlorophenyl) 1-O-pentadecyl decanedioate is CCCCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)Oc1c(Cl)cccc1Cl.
What is the InChIKey of 10-O-(2,6-dichlorophenyl) 1-O-pentadecyl decanedioate?
The InChIKey is HHYMTNDRQVAUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50Cl2O4/c1-2-3-4-5-6-7-8-9-10-11-14-17-20-26-36-29(34)24-18-15-12-13-16-19-25-30(35)37-31-27(32)22-21-23-28(31)33/h21-23H,2-20,24-26H2,1H3.
What are the key properties of 10-O-(2,6-dichlorophenyl) 1-O-pentadecyl decanedioate?
10-O-(2,6-dichlorophenyl) 1-O-pentadecyl decanedioate has a molecular weight of 557.64 g/mol, XLogP of 10.65, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-(2,6-dichlorophenyl) 1-O-pentadecyl decanedioate is sourced from PubChem (CID 91729717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).