1-O-butyl 5-O-(4-chloro-2-methylphenyl) pentanedioate

C16H21ClO4 — CID 91708642

IUPAC1-O-butyl 5-O-(4-chloro-2-methylphenyl) pentanedioate
SMILESCCCCOC(=O)CCCC(=O)Oc1ccc(Cl)cc1C
InChIInChI=1S/C16H21ClO4/c1-3-4-10-20-15(18)6-5-7-16(19)21-14-9-8-13(17)11-12(14)2/h8-9,11H,3-7,10H2,1-2H3
InChIKeyNZOGZWIWAHAYKX-UHFFFAOYSA-N
MW312.79 g/mol
LogP4.07
Rot. Bonds8

About 1-O-butyl 5-O-(4-chloro-2-methylphenyl) pentanedioate

1-O-butyl 5-O-(4-chloro-2-methylphenyl) pentanedioate (PubChem CID 91708642) has the molecular formula C16H21ClO4 and a molecular weight of 312.79 g/mol. Its IUPAC name is 1-O-butyl 5-O-(4-chloro-2-methylphenyl) pentanedioate.

Molecular Properties

Compound Name1-O-butyl 5-O-(4-chloro-2-methylphenyl) pentanedioate
PubChem CID91708642
Molecular FormulaC16H21ClO4
Molecular Weight312.79 g/mol
Exact Mass312.11
IUPAC Name1-O-butyl 5-O-(4-chloro-2-methylphenyl) pentanedioate
SMILESCCCCOC(=O)CCCC(=O)Oc1ccc(Cl)cc1C
InChIInChI=1S/C16H21ClO4/c1-3-4-10-20-15(18)6-5-7-16(19)21-14-9-8-13(17)11-12(14)2/h8-9,11H,3-7,10H2,1-2H3
InChIKeyNZOGZWIWAHAYKX-UHFFFAOYSA-N
XLogP4.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.79
LogP ≤ 54.07
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

10-O-(4-chloro-2-methylphenyl) 1-O-undecyl decanedioate
CID 91728971
5-O-(4-chloro-2-methylphenyl) 1-O-(4-methylpentyl) pentanedioate
CID 91706893
undecyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 91699079
butyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate
CID 114075371
ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 25286
10-O-(2,5-dichlorophenyl) 1-O-pentyl decanedioate
CID 91729248
10-O-(2,4-dichlorophenyl) 1-O-propyl decanedioate
CID 91736263
1-O-butyl 3-O-(4-chloro-2-methylphenyl) 2,2-diethylpropanedioate
CID 91708920
tridecyl 2-(4-chloro-2-methylphenoxy)acetate
CID 91744367
6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate
CID 91713543
5-O-(2-chloro-5-methylphenyl) 1-O-tridecyl pentanedioate
CID 91708002
5-O-(4-chloro-3-methylphenyl) 1-O-hexadecyl pentanedioate
CID 91707988

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 5-O-(4-chloro-2-methylphenyl) pentanedioate?
The IUPAC name of 1-O-butyl 5-O-(4-chloro-2-methylphenyl) pentanedioate (CID 91708642) is 1-O-butyl 5-O-(4-chloro-2-methylphenyl) pentanedioate.
What is the SMILES notation for 1-O-butyl 5-O-(4-chloro-2-methylphenyl) pentanedioate?
The canonical SMILES for 1-O-butyl 5-O-(4-chloro-2-methylphenyl) pentanedioate is CCCCOC(=O)CCCC(=O)Oc1ccc(Cl)cc1C.
What is the InChIKey of 1-O-butyl 5-O-(4-chloro-2-methylphenyl) pentanedioate?
The InChIKey is NZOGZWIWAHAYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO4/c1-3-4-10-20-15(18)6-5-7-16(19)21-14-9-8-13(17)11-12(14)2/h8-9,11H,3-7,10H2,1-2H3.
What are the key properties of 1-O-butyl 5-O-(4-chloro-2-methylphenyl) pentanedioate?
1-O-butyl 5-O-(4-chloro-2-methylphenyl) pentanedioate has a molecular weight of 312.79 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 5-O-(4-chloro-2-methylphenyl) pentanedioate is sourced from PubChem (CID 91708642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).