5-O-(2-chloro-5-methylphenyl) 1-O-tridecyl pentanedioate

C25H39ClO4 — CID 91708002

IUPAC5-O-(2-chloro-5-methylphenyl) 1-O-tridecyl pentanedioate
SMILESCCCCCCCCCCCCCOC(=O)CCCC(=O)Oc1cc(C)ccc1Cl
InChIInChI=1S/C25H39ClO4/c1-3-4-5-6-7-8-9-10-11-12-13-19-29-24(27)15-14-16-25(28)30-23-20-21(2)17-18-22(23)26/h17-18,20H,3-16,19H2,1-2H3
InChIKeyJXAGNXNYUCGNTG-UHFFFAOYSA-N
MW439.04 g/mol
LogP7.58
Rot. Bonds17

About 5-O-(2-chloro-5-methylphenyl) 1-O-tridecyl pentanedioate

5-O-(2-chloro-5-methylphenyl) 1-O-tridecyl pentanedioate (PubChem CID 91708002) has the molecular formula C25H39ClO4 and a molecular weight of 439.04 g/mol. Its IUPAC name is 5-O-(2-chloro-5-methylphenyl) 1-O-tridecyl pentanedioate.

Molecular Properties

Compound Name5-O-(2-chloro-5-methylphenyl) 1-O-tridecyl pentanedioate
PubChem CID91708002
Molecular FormulaC25H39ClO4
Molecular Weight439.04 g/mol
Exact Mass438.25
IUPAC Name5-O-(2-chloro-5-methylphenyl) 1-O-tridecyl pentanedioate
SMILESCCCCCCCCCCCCCOC(=O)CCCC(=O)Oc1cc(C)ccc1Cl
InChIInChI=1S/C25H39ClO4/c1-3-4-5-6-7-8-9-10-11-12-13-19-29-24(27)15-14-16-25(28)30-23-20-21(2)17-18-22(23)26/h17-18,20H,3-16,19H2,1-2H3
InChIKeyJXAGNXNYUCGNTG-UHFFFAOYSA-N
XLogP7.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.04
LogP ≤ 57.58
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

10-O-(2-chloro-5-methylphenyl) 1-O-hexyl decanedioate
CID 91729364
6-O-(2-chloro-5-methylphenyl) 1-O-octyl hexanedioate
CID 91713504
4-O-(2-chloro-5-methylphenyl) 1-O-tetradecyl butanedioate
CID 91701653
4-O-(2-chloro-5-methylphenyl) 1-O-hexyl butanedioate
CID 91702491
10-O-(2-chloro-5-methylphenyl) 1-O-propyl decanedioate
CID 91736213
(2-chloro-5-methylphenyl) pentanoate
CID 78780315
10-O-(2,5-dichlorophenyl) 1-O-pentyl decanedioate
CID 91729248
1-O-pentyl 5-O-(2,4,5-trichlorophenyl) pentanedioate
CID 91708765
1-O-dodecyl 6-O-(2,4,5-trichlorophenyl) hexanedioate
CID 91713643
6-O-(2-chloro-5-methylphenyl) 1-O-ethyl hexanedioate
CID 91704853
5-O-(4-chloro-3-methylphenyl) 1-O-hexadecyl pentanedioate
CID 91707988
bis(2-chloro-5-methylphenyl) hexanedioate
CID 91704940

Frequently Asked Questions

What is the IUPAC name of 5-O-(2-chloro-5-methylphenyl) 1-O-tridecyl pentanedioate?
The IUPAC name of 5-O-(2-chloro-5-methylphenyl) 1-O-tridecyl pentanedioate (CID 91708002) is 5-O-(2-chloro-5-methylphenyl) 1-O-tridecyl pentanedioate.
What is the SMILES notation for 5-O-(2-chloro-5-methylphenyl) 1-O-tridecyl pentanedioate?
The canonical SMILES for 5-O-(2-chloro-5-methylphenyl) 1-O-tridecyl pentanedioate is CCCCCCCCCCCCCOC(=O)CCCC(=O)Oc1cc(C)ccc1Cl.
What is the InChIKey of 5-O-(2-chloro-5-methylphenyl) 1-O-tridecyl pentanedioate?
The InChIKey is JXAGNXNYUCGNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39ClO4/c1-3-4-5-6-7-8-9-10-11-12-13-19-29-24(27)15-14-16-25(28)30-23-20-21(2)17-18-22(23)26/h17-18,20H,3-16,19H2,1-2H3.
What are the key properties of 5-O-(2-chloro-5-methylphenyl) 1-O-tridecyl pentanedioate?
5-O-(2-chloro-5-methylphenyl) 1-O-tridecyl pentanedioate has a molecular weight of 439.04 g/mol, XLogP of 7.58, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-chloro-5-methylphenyl) 1-O-tridecyl pentanedioate is sourced from PubChem (CID 91708002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).