1-O-(4-chloro-3-methylphenyl) 5-O-octan-2-yl pentanedioate

C20H29ClO4 — CID 91708015

IUPAC1-O-(4-chloro-3-methylphenyl) 5-O-octan-2-yl pentanedioate
SMILESCCCCCCC(C)OC(=O)CCCC(=O)Oc1ccc(Cl)c(C)c1
InChIInChI=1S/C20H29ClO4/c1-4-5-6-7-9-16(3)24-19(22)10-8-11-20(23)25-17-12-13-18(21)15(2)14-17/h12-14,16H,4-11H2,1-3H3
InChIKeyNPBHZEOOYAKKLD-UHFFFAOYSA-N
MW368.90 g/mol
LogP5.63
Rot. Bonds11

About 1-O-(4-chloro-3-methylphenyl) 5-O-octan-2-yl pentanedioate

1-O-(4-chloro-3-methylphenyl) 5-O-octan-2-yl pentanedioate (PubChem CID 91708015) has the molecular formula C20H29ClO4 and a molecular weight of 368.90 g/mol. Its IUPAC name is 1-O-(4-chloro-3-methylphenyl) 5-O-octan-2-yl pentanedioate.

Molecular Properties

Compound Name1-O-(4-chloro-3-methylphenyl) 5-O-octan-2-yl pentanedioate
PubChem CID91708015
Molecular FormulaC20H29ClO4
Molecular Weight368.90 g/mol
Exact Mass368.18
IUPAC Name1-O-(4-chloro-3-methylphenyl) 5-O-octan-2-yl pentanedioate
SMILESCCCCCCC(C)OC(=O)CCCC(=O)Oc1ccc(Cl)c(C)c1
InChIInChI=1S/C20H29ClO4/c1-4-5-6-7-9-16(3)24-19(22)10-8-11-20(23)25-17-12-13-18(21)15(2)14-17/h12-14,16H,4-11H2,1-3H3
InChIKeyNPBHZEOOYAKKLD-UHFFFAOYSA-N
XLogP5.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.90
LogP ≤ 55.63
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

1-O-(4-chloro-3-methylphenyl) 4-O-octan-2-yl butanedioate
CID 91717731
1-O-(3-chlorophenyl) 5-O-heptan-2-yl pentanedioate
CID 91709178
5-O-(4-chloro-3-methylphenyl) 1-O-hexadecyl pentanedioate
CID 91707988
7-O-(4-chloro-3-methylphenyl) 1-O-pentyl heptanedioate
CID 91717765
7-O-(4-chloro-3-methylphenyl) 1-O-undecyl heptanedioate
CID 91717787
6-O-(4-chloro-3-methylphenyl) 1-O-pentyl hexanedioate
CID 91713910
5-O-heptan-2-yl 1-O-(2-methylphenyl) pentanedioate
CID 91707193
dioctan-2-yl pentanedioate
CID 71404705
1-O-(4-chloro-3-methylphenyl) 4-O-pent-4-en-2-yl butanedioate
CID 91695184
6-O-(4-chloro-3-methylphenyl) 1-O-propyl hexanedioate
CID 91704904
1-O-(2-chlorophenyl) 4-O-heptan-2-yl butanedioate
CID 91713171
(3,4-dimethylphenyl) octanoate
CID 91711444

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-chloro-3-methylphenyl) 5-O-octan-2-yl pentanedioate?
The IUPAC name of 1-O-(4-chloro-3-methylphenyl) 5-O-octan-2-yl pentanedioate (CID 91708015) is 1-O-(4-chloro-3-methylphenyl) 5-O-octan-2-yl pentanedioate.
What is the SMILES notation for 1-O-(4-chloro-3-methylphenyl) 5-O-octan-2-yl pentanedioate?
The canonical SMILES for 1-O-(4-chloro-3-methylphenyl) 5-O-octan-2-yl pentanedioate is CCCCCCC(C)OC(=O)CCCC(=O)Oc1ccc(Cl)c(C)c1.
What is the InChIKey of 1-O-(4-chloro-3-methylphenyl) 5-O-octan-2-yl pentanedioate?
The InChIKey is NPBHZEOOYAKKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClO4/c1-4-5-6-7-9-16(3)24-19(22)10-8-11-20(23)25-17-12-13-18(21)15(2)14-17/h12-14,16H,4-11H2,1-3H3.
What are the key properties of 1-O-(4-chloro-3-methylphenyl) 5-O-octan-2-yl pentanedioate?
1-O-(4-chloro-3-methylphenyl) 5-O-octan-2-yl pentanedioate has a molecular weight of 368.90 g/mol, XLogP of 5.63, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-chloro-3-methylphenyl) 5-O-octan-2-yl pentanedioate is sourced from PubChem (CID 91708015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).