1-O-(2,3-dichlorophenyl) 4-O-hexan-2-yl butanedioate

C16H20Cl2O4 — CID 91702718

IUPAC1-O-(2,3-dichlorophenyl) 4-O-hexan-2-yl butanedioate
SMILESCCCCC(C)OC(=O)CCC(=O)Oc1cccc(Cl)c1Cl
InChIInChI=1S/C16H20Cl2O4/c1-3-4-6-11(2)21-14(19)9-10-15(20)22-13-8-5-7-12(17)16(13)18/h5,7-8,11H,3-4,6,9-10H2,1-2H3
InChIKeyRYIWINSCPSNMMK-UHFFFAOYSA-N
MW347.24 g/mol
LogP4.80
Rot. Bonds8

About 1-O-(2,3-dichlorophenyl) 4-O-hexan-2-yl butanedioate

1-O-(2,3-dichlorophenyl) 4-O-hexan-2-yl butanedioate (PubChem CID 91702718) has the molecular formula C16H20Cl2O4 and a molecular weight of 347.24 g/mol. Its IUPAC name is 1-O-(2,3-dichlorophenyl) 4-O-hexan-2-yl butanedioate.

Molecular Properties

Compound Name1-O-(2,3-dichlorophenyl) 4-O-hexan-2-yl butanedioate
PubChem CID91702718
Molecular FormulaC16H20Cl2O4
Molecular Weight347.24 g/mol
Exact Mass346.07
IUPAC Name1-O-(2,3-dichlorophenyl) 4-O-hexan-2-yl butanedioate
SMILESCCCCC(C)OC(=O)CCC(=O)Oc1cccc(Cl)c1Cl
InChIInChI=1S/C16H20Cl2O4/c1-3-4-6-11(2)21-14(19)9-10-15(20)22-13-8-5-7-12(17)16(13)18/h5,7-8,11H,3-4,6,9-10H2,1-2H3
InChIKeyRYIWINSCPSNMMK-UHFFFAOYSA-N
XLogP4.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-(2-chlorophenyl) 4-O-heptan-2-yl butanedioate
CID 91713171
1-O-(2,3-dichlorophenyl) 5-O-(2-methylhexan-3-yl) pentanedioate
CID 91709385
1-O-(2-fluorophenyl) 5-O-hexan-2-yl pentanedioate
CID 91709017
4-O-decan-2-yl 1-O-(2-methoxyphenyl) butanedioate
CID 91712383
5-O-(2,3-dichlorophenyl) 1-O-pentyl pentanedioate
CID 91708768
5-O-(2,3-dichlorophenyl) 1-O-octyl pentanedioate
CID 91706953
5-O-(2,3-dichlorophenyl) 1-O-nonyl pentanedioate
CID 91709298
5-O-heptan-2-yl 1-O-(2-methylphenyl) pentanedioate
CID 91707193
4-O-(2,3-dichlorophenyl) 1-O-phenyl butanedioate
CID 91726923
1-O-(3-chlorophenyl) 5-O-heptan-2-yl pentanedioate
CID 91709178
1-O-(2,3-dichlorophenyl) 4-O-hepta-1,6-dien-4-yl butanedioate
CID 91700726
1-O-(4-chloro-2-formylphenyl) 4-O-heptan-2-yl butanedioate
CID 91722472

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,3-dichlorophenyl) 4-O-hexan-2-yl butanedioate?
The IUPAC name of 1-O-(2,3-dichlorophenyl) 4-O-hexan-2-yl butanedioate (CID 91702718) is 1-O-(2,3-dichlorophenyl) 4-O-hexan-2-yl butanedioate.
What is the SMILES notation for 1-O-(2,3-dichlorophenyl) 4-O-hexan-2-yl butanedioate?
The canonical SMILES for 1-O-(2,3-dichlorophenyl) 4-O-hexan-2-yl butanedioate is CCCCC(C)OC(=O)CCC(=O)Oc1cccc(Cl)c1Cl.
What is the InChIKey of 1-O-(2,3-dichlorophenyl) 4-O-hexan-2-yl butanedioate?
The InChIKey is RYIWINSCPSNMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2O4/c1-3-4-6-11(2)21-14(19)9-10-15(20)22-13-8-5-7-12(17)16(13)18/h5,7-8,11H,3-4,6,9-10H2,1-2H3.
What are the key properties of 1-O-(2,3-dichlorophenyl) 4-O-hexan-2-yl butanedioate?
1-O-(2,3-dichlorophenyl) 4-O-hexan-2-yl butanedioate has a molecular weight of 347.24 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,3-dichlorophenyl) 4-O-hexan-2-yl butanedioate is sourced from PubChem (CID 91702718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).