1-O-(3-chlorophenyl) 5-O-pent-4-en-2-yl pentanedioate

C16H19ClO4 — CID 91709173

IUPAC1-O-(3-chlorophenyl) 5-O-pent-4-en-2-yl pentanedioate
SMILESC=CCC(C)OC(=O)CCCC(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C16H19ClO4/c1-3-6-12(2)20-15(18)9-5-10-16(19)21-14-8-4-7-13(17)11-14/h3-4,7-8,11-12H,1,5-6,9-10H2,2H3
InChIKeyHFBIVYABJNZZLA-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.92
Rot. Bonds8

About 1-O-(3-chlorophenyl) 5-O-pent-4-en-2-yl pentanedioate

1-O-(3-chlorophenyl) 5-O-pent-4-en-2-yl pentanedioate (PubChem CID 91709173) has the molecular formula C16H19ClO4 and a molecular weight of 310.78 g/mol. Its IUPAC name is 1-O-(3-chlorophenyl) 5-O-pent-4-en-2-yl pentanedioate.

Molecular Properties

Compound Name1-O-(3-chlorophenyl) 5-O-pent-4-en-2-yl pentanedioate
PubChem CID91709173
Molecular FormulaC16H19ClO4
Molecular Weight310.78 g/mol
Exact Mass310.10
IUPAC Name1-O-(3-chlorophenyl) 5-O-pent-4-en-2-yl pentanedioate
SMILESC=CCC(C)OC(=O)CCCC(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C16H19ClO4/c1-3-6-12(2)20-15(18)9-5-10-16(19)21-14-8-4-7-13(17)11-14/h3-4,7-8,11-12H,1,5-6,9-10H2,2H3
InChIKeyHFBIVYABJNZZLA-UHFFFAOYSA-N
XLogP3.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-O-but-3-en-2-yl 1-O-(3-chlorophenyl) pentanedioate
CID 91713178
1-O-(3-chlorophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate
CID 91709174
1-O-(3-chlorophenyl) 5-O-heptan-2-yl pentanedioate
CID 91709178
1-O-(4-chloro-3-methylphenyl) 4-O-pent-4-en-2-yl butanedioate
CID 91695184
1-O-(3-chlorophenyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate
CID 91704648
(3-chlorophenyl) 5-hydroxypentanoate
CID 174546388
1-O-(3-chlorophenyl) 5-O-(2-methylphenyl) pentanedioate
CID 91733443
1-O-(3-chlorophenyl) 4-O-(3,3-dimethylbutan-2-yl) butanedioate
CID 91734296
1-O-(3-chlorophenyl) 5-O-naphthalen-2-yl pentanedioate
CID 91718930
1-O-(3-chlorophenyl) 5-O-(2-methoxy-5-methylphenyl) pentanedioate
CID 91715835
1-O-(3-chlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate
CID 91736060
10-O-(3-chlorophenyl) 1-O-nonyl decanedioate
CID 91729529

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-chlorophenyl) 5-O-pent-4-en-2-yl pentanedioate?
The IUPAC name of 1-O-(3-chlorophenyl) 5-O-pent-4-en-2-yl pentanedioate (CID 91709173) is 1-O-(3-chlorophenyl) 5-O-pent-4-en-2-yl pentanedioate.
What is the SMILES notation for 1-O-(3-chlorophenyl) 5-O-pent-4-en-2-yl pentanedioate?
The canonical SMILES for 1-O-(3-chlorophenyl) 5-O-pent-4-en-2-yl pentanedioate is C=CCC(C)OC(=O)CCCC(=O)Oc1cccc(Cl)c1.
What is the InChIKey of 1-O-(3-chlorophenyl) 5-O-pent-4-en-2-yl pentanedioate?
The InChIKey is HFBIVYABJNZZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO4/c1-3-6-12(2)20-15(18)9-5-10-16(19)21-14-8-4-7-13(17)11-14/h3-4,7-8,11-12H,1,5-6,9-10H2,2H3.
What are the key properties of 1-O-(3-chlorophenyl) 5-O-pent-4-en-2-yl pentanedioate?
1-O-(3-chlorophenyl) 5-O-pent-4-en-2-yl pentanedioate has a molecular weight of 310.78 g/mol, XLogP of 3.92, 8 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-pent-4-en-2-yl pentanedioate is sourced from PubChem (CID 91709173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).