1-O-(3-chlorophenyl) 5-O-heptan-2-yl pentanedioate

C18H25ClO4 — CID 91709178

IUPAC1-O-(3-chlorophenyl) 5-O-heptan-2-yl pentanedioate
SMILESCCCCCC(C)OC(=O)CCCC(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C18H25ClO4/c1-3-4-5-8-14(2)22-17(20)11-7-12-18(21)23-16-10-6-9-15(19)13-16/h6,9-10,13-14H,3-5,7-8,11-12H2,1-2H3
InChIKeyUNRGUWREPPOFJS-UHFFFAOYSA-N
MW340.85 g/mol
LogP4.93
Rot. Bonds10

About 1-O-(3-chlorophenyl) 5-O-heptan-2-yl pentanedioate

1-O-(3-chlorophenyl) 5-O-heptan-2-yl pentanedioate (PubChem CID 91709178) has the molecular formula C18H25ClO4 and a molecular weight of 340.85 g/mol. Its IUPAC name is 1-O-(3-chlorophenyl) 5-O-heptan-2-yl pentanedioate.

Molecular Properties

Compound Name1-O-(3-chlorophenyl) 5-O-heptan-2-yl pentanedioate
PubChem CID91709178
Molecular FormulaC18H25ClO4
Molecular Weight340.85 g/mol
Exact Mass340.14
IUPAC Name1-O-(3-chlorophenyl) 5-O-heptan-2-yl pentanedioate
SMILESCCCCCC(C)OC(=O)CCCC(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C18H25ClO4/c1-3-4-5-8-14(2)22-17(20)11-7-12-18(21)23-16-10-6-9-15(19)13-16/h6,9-10,13-14H,3-5,7-8,11-12H2,1-2H3
InChIKeyUNRGUWREPPOFJS-UHFFFAOYSA-N
XLogP4.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 54.93
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) 5-O-octan-2-yl pentanedioate
CID 91708015
1-O-(3-chlorophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate
CID 91709174
1-O-(3-chlorophenyl) 5-O-pent-4-en-2-yl pentanedioate
CID 91709173
5-O-but-3-en-2-yl 1-O-(3-chlorophenyl) pentanedioate
CID 91713178
1-O-(4-chloro-3-methylphenyl) 4-O-octan-2-yl butanedioate
CID 91717731
4-O-decan-2-yl 1-O-(3-nitrophenyl) butanedioate
CID 91735776
10-O-(3-chlorophenyl) 1-O-octyl decanedioate
CID 91729484
10-O-(3-chlorophenyl) 1-O-nonyl decanedioate
CID 91729529
1-O-(4-chloro-2-formylphenyl) 4-O-heptan-2-yl butanedioate
CID 91722472
5-O-heptan-2-yl 1-O-(2-methylphenyl) pentanedioate
CID 91707193
1-O-(2-chlorophenyl) 4-O-heptan-2-yl butanedioate
CID 91713171
1-O-(3-chlorophenyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate
CID 91704648

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-chlorophenyl) 5-O-heptan-2-yl pentanedioate?
The IUPAC name of 1-O-(3-chlorophenyl) 5-O-heptan-2-yl pentanedioate (CID 91709178) is 1-O-(3-chlorophenyl) 5-O-heptan-2-yl pentanedioate.
What is the SMILES notation for 1-O-(3-chlorophenyl) 5-O-heptan-2-yl pentanedioate?
The canonical SMILES for 1-O-(3-chlorophenyl) 5-O-heptan-2-yl pentanedioate is CCCCCC(C)OC(=O)CCCC(=O)Oc1cccc(Cl)c1.
What is the InChIKey of 1-O-(3-chlorophenyl) 5-O-heptan-2-yl pentanedioate?
The InChIKey is UNRGUWREPPOFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClO4/c1-3-4-5-8-14(2)22-17(20)11-7-12-18(21)23-16-10-6-9-15(19)13-16/h6,9-10,13-14H,3-5,7-8,11-12H2,1-2H3.
What are the key properties of 1-O-(3-chlorophenyl) 5-O-heptan-2-yl pentanedioate?
1-O-(3-chlorophenyl) 5-O-heptan-2-yl pentanedioate has a molecular weight of 340.85 g/mol, XLogP of 4.93, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-chlorophenyl) 5-O-heptan-2-yl pentanedioate is sourced from PubChem (CID 91709178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).