7-O-(4-chloro-3-methylphenyl) 1-O-undecyl heptanedioate

C25H39ClO4 — CID 91717787

IUPAC7-O-(4-chloro-3-methylphenyl) 1-O-undecyl heptanedioate
SMILESCCCCCCCCCCCOC(=O)CCCCCC(=O)Oc1ccc(Cl)c(C)c1
InChIInChI=1S/C25H39ClO4/c1-3-4-5-6-7-8-9-10-14-19-29-24(27)15-12-11-13-16-25(28)30-22-17-18-23(26)21(2)20-22/h17-18,20H,3-16,19H2,1-2H3
InChIKeyRKDUZNSEPKAPJE-UHFFFAOYSA-N
MW439.04 g/mol
LogP7.58
Rot. Bonds17

About 7-O-(4-chloro-3-methylphenyl) 1-O-undecyl heptanedioate

7-O-(4-chloro-3-methylphenyl) 1-O-undecyl heptanedioate (PubChem CID 91717787) has the molecular formula C25H39ClO4 and a molecular weight of 439.04 g/mol. Its IUPAC name is 7-O-(4-chloro-3-methylphenyl) 1-O-undecyl heptanedioate.

Molecular Properties

Compound Name7-O-(4-chloro-3-methylphenyl) 1-O-undecyl heptanedioate
PubChem CID91717787
Molecular FormulaC25H39ClO4
Molecular Weight439.04 g/mol
Exact Mass438.25
IUPAC Name7-O-(4-chloro-3-methylphenyl) 1-O-undecyl heptanedioate
SMILESCCCCCCCCCCCOC(=O)CCCCCC(=O)Oc1ccc(Cl)c(C)c1
InChIInChI=1S/C25H39ClO4/c1-3-4-5-6-7-8-9-10-14-19-29-24(27)15-12-11-13-16-25(28)30-22-17-18-23(26)21(2)20-22/h17-18,20H,3-16,19H2,1-2H3
InChIKeyRKDUZNSEPKAPJE-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

7-O-(4-chloro-3-methylphenyl) 1-O-pentyl heptanedioate
CID 91717765
6-O-(4-chloro-3-methylphenyl) 1-O-pentyl hexanedioate
CID 91713910
5-O-(4-chloro-3-methylphenyl) 1-O-hexadecyl pentanedioate
CID 91707988
6-O-(4-chloro-3-methylphenyl) 1-O-propyl hexanedioate
CID 91704904
1-O-decyl 7-O-(3,4-dichlorophenyl) heptanedioate
CID 91718263
7-O-(3,4-dichlorophenyl) 1-O-pentyl heptanedioate
CID 91712685
5-O-(3,4-dimethylphenyl) 1-O-pentadecyl pentanedioate
CID 91707455
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238
10-O-(2-chloro-5-methylphenyl) 1-O-hexyl decanedioate
CID 91729364
6-O-(2-chloro-5-methylphenyl) 1-O-octyl hexanedioate
CID 91713504
7-O-(3,4-dichlorophenyl) 1-O-propyl heptanedioate
CID 91712663

Frequently Asked Questions

What is the IUPAC name of 7-O-(4-chloro-3-methylphenyl) 1-O-undecyl heptanedioate?
The IUPAC name of 7-O-(4-chloro-3-methylphenyl) 1-O-undecyl heptanedioate (CID 91717787) is 7-O-(4-chloro-3-methylphenyl) 1-O-undecyl heptanedioate.
What is the SMILES notation for 7-O-(4-chloro-3-methylphenyl) 1-O-undecyl heptanedioate?
The canonical SMILES for 7-O-(4-chloro-3-methylphenyl) 1-O-undecyl heptanedioate is CCCCCCCCCCCOC(=O)CCCCCC(=O)Oc1ccc(Cl)c(C)c1.
What is the InChIKey of 7-O-(4-chloro-3-methylphenyl) 1-O-undecyl heptanedioate?
The InChIKey is RKDUZNSEPKAPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39ClO4/c1-3-4-5-6-7-8-9-10-14-19-29-24(27)15-12-11-13-16-25(28)30-22-17-18-23(26)21(2)20-22/h17-18,20H,3-16,19H2,1-2H3.
What are the key properties of 7-O-(4-chloro-3-methylphenyl) 1-O-undecyl heptanedioate?
7-O-(4-chloro-3-methylphenyl) 1-O-undecyl heptanedioate 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 7-O-(4-chloro-3-methylphenyl) 1-O-undecyl heptanedioate is sourced from PubChem (CID 91717787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).