5-O-(4-chloro-2-formylphenyl) 1-O-(2-methylpropyl) pentanedioate

C16H19ClO5 — CID 91709356

IUPAC5-O-(4-chloro-2-formylphenyl) 1-O-(2-methylpropyl) pentanedioate
SMILESCC(C)COC(=O)CCCC(=O)Oc1ccc(Cl)cc1C=O
InChIInChI=1S/C16H19ClO5/c1-11(2)10-21-15(19)4-3-5-16(20)22-14-7-6-13(17)8-12(14)9-18/h6-9,11H,3-5,10H2,1-2H3
InChIKeyDRKFRKYSWLAMIM-UHFFFAOYSA-N
MW326.78 g/mol
LogP3.43
Rot. Bonds8

About 5-O-(4-chloro-2-formylphenyl) 1-O-(2-methylpropyl) pentanedioate

5-O-(4-chloro-2-formylphenyl) 1-O-(2-methylpropyl) pentanedioate (PubChem CID 91709356) has the molecular formula C16H19ClO5 and a molecular weight of 326.78 g/mol. Its IUPAC name is 5-O-(4-chloro-2-formylphenyl) 1-O-(2-methylpropyl) pentanedioate.

Molecular Properties

Compound Name5-O-(4-chloro-2-formylphenyl) 1-O-(2-methylpropyl) pentanedioate
PubChem CID91709356
Molecular FormulaC16H19ClO5
Molecular Weight326.78 g/mol
Exact Mass326.09
IUPAC Name5-O-(4-chloro-2-formylphenyl) 1-O-(2-methylpropyl) pentanedioate
SMILESCC(C)COC(=O)CCCC(=O)Oc1ccc(Cl)cc1C=O
InChIInChI=1S/C16H19ClO5/c1-11(2)10-21-15(19)4-3-5-16(20)22-14-7-6-13(17)8-12(14)9-18/h6-9,11H,3-5,10H2,1-2H3
InChIKeyDRKFRKYSWLAMIM-UHFFFAOYSA-N
XLogP3.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

10-O-(2,5-dichlorophenyl) 1-O-(2-methylpropyl) decanedioate
CID 91729193
1-O-(4-chloro-2-formylphenyl) 4-O-heptan-2-yl butanedioate
CID 91722472
bis(2,4-dichlorophenyl) pentanedioate
CID 91739168
5-O-(4-chloro-2-methylphenyl) 1-O-(4-methylpentyl) pentanedioate
CID 91706893
5-O-(2-methylpropyl) 1-O-[(2,4,6-trichlorophenyl)methyl] pentanedioate
CID 91708848
1-O-(2-methylpropyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate
CID 91707252
1-O-(2-methylpropyl) 5-O-(2-methylsulfanylphenyl) pentanedioate
CID 91707964
1-O-butyl 5-O-(4-chloro-2-methylphenyl) pentanedioate
CID 91708642
(4-chloro-2-formylphenyl) 4-chlorobenzoate
CID 806646
(4-chloro-2-formylphenyl) 4-methylbenzoate
CID 4766937
5-O-(2,5-dichlorophenyl) 1-O-(2-ethylhexyl) pentanedioate
CID 91706197
10-O-(2,4-dichlorophenyl) 1-O-propyl decanedioate
CID 91736263

Frequently Asked Questions

What is the IUPAC name of 5-O-(4-chloro-2-formylphenyl) 1-O-(2-methylpropyl) pentanedioate?
The IUPAC name of 5-O-(4-chloro-2-formylphenyl) 1-O-(2-methylpropyl) pentanedioate (CID 91709356) is 5-O-(4-chloro-2-formylphenyl) 1-O-(2-methylpropyl) pentanedioate.
What is the SMILES notation for 5-O-(4-chloro-2-formylphenyl) 1-O-(2-methylpropyl) pentanedioate?
The canonical SMILES for 5-O-(4-chloro-2-formylphenyl) 1-O-(2-methylpropyl) pentanedioate is CC(C)COC(=O)CCCC(=O)Oc1ccc(Cl)cc1C=O.
What is the InChIKey of 5-O-(4-chloro-2-formylphenyl) 1-O-(2-methylpropyl) pentanedioate?
The InChIKey is DRKFRKYSWLAMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO5/c1-11(2)10-21-15(19)4-3-5-16(20)22-14-7-6-13(17)8-12(14)9-18/h6-9,11H,3-5,10H2,1-2H3.
What are the key properties of 5-O-(4-chloro-2-formylphenyl) 1-O-(2-methylpropyl) pentanedioate?
5-O-(4-chloro-2-formylphenyl) 1-O-(2-methylpropyl) pentanedioate has a molecular weight of 326.78 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(4-chloro-2-formylphenyl) 1-O-(2-methylpropyl) pentanedioate is sourced from PubChem (CID 91709356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).