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

C15H17ClO4 — CID 91713178

IUPAC5-O-but-3-en-2-yl 1-O-(3-chlorophenyl) pentanedioate
SMILESC=CC(C)OC(=O)CCCC(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C15H17ClO4/c1-3-11(2)19-14(17)8-5-9-15(18)20-13-7-4-6-12(16)10-13/h3-4,6-7,10-11H,1,5,8-9H2,2H3
InChIKeyAKESMPCJYGAJAN-UHFFFAOYSA-N
MW296.75 g/mol
LogP3.53
Rot. Bonds7

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

5-O-but-3-en-2-yl 1-O-(3-chlorophenyl) pentanedioate (PubChem CID 91713178) has the molecular formula C15H17ClO4 and a molecular weight of 296.75 g/mol. Its IUPAC name is 5-O-but-3-en-2-yl 1-O-(3-chlorophenyl) pentanedioate.

Molecular Properties

Compound Name5-O-but-3-en-2-yl 1-O-(3-chlorophenyl) pentanedioate
PubChem CID91713178
Molecular FormulaC15H17ClO4
Molecular Weight296.75 g/mol
Exact Mass296.08
IUPAC Name5-O-but-3-en-2-yl 1-O-(3-chlorophenyl) pentanedioate
SMILESC=CC(C)OC(=O)CCCC(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C15H17ClO4/c1-3-11(2)19-14(17)8-5-9-15(18)20-13-7-4-6-12(16)10-13/h3-4,6-7,10-11H,1,5,8-9H2,2H3
InChIKeyAKESMPCJYGAJAN-UHFFFAOYSA-N
XLogP3.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 53.53
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

1-O-(3-chlorophenyl) 5-O-pent-4-en-2-yl pentanedioate
CID 91709173
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-(3-chlorophenyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate
CID 91704648
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
(3-chlorophenyl) 5-hydroxypentanoate
CID 174546388
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
5-O-(2-chloro-6-fluorophenyl) 1-O-(3-chlorophenyl) pentanedioate
CID 91692622
10-O-(3-chlorophenyl) 1-O-nonyl decanedioate
CID 91729529

Frequently Asked Questions

What is the IUPAC name of 5-O-but-3-en-2-yl 1-O-(3-chlorophenyl) pentanedioate?
The IUPAC name of 5-O-but-3-en-2-yl 1-O-(3-chlorophenyl) pentanedioate (CID 91713178) is 5-O-but-3-en-2-yl 1-O-(3-chlorophenyl) pentanedioate.
What is the SMILES notation for 5-O-but-3-en-2-yl 1-O-(3-chlorophenyl) pentanedioate?
The canonical SMILES for 5-O-but-3-en-2-yl 1-O-(3-chlorophenyl) pentanedioate is C=CC(C)OC(=O)CCCC(=O)Oc1cccc(Cl)c1.
What is the InChIKey of 5-O-but-3-en-2-yl 1-O-(3-chlorophenyl) pentanedioate?
The InChIKey is AKESMPCJYGAJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO4/c1-3-11(2)19-14(17)8-5-9-15(18)20-13-7-4-6-12(16)10-13/h3-4,6-7,10-11H,1,5,8-9H2,2H3.
What are the key properties of 5-O-but-3-en-2-yl 1-O-(3-chlorophenyl) pentanedioate?
5-O-but-3-en-2-yl 1-O-(3-chlorophenyl) pentanedioate has a molecular weight of 296.75 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-but-3-en-2-yl 1-O-(3-chlorophenyl) pentanedioate is sourced from PubChem (CID 91713178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).