1-O-(4-chloro-3-methylphenyl) 4-O-octan-2-yl butanedioate

C19H27ClO4 — CID 91717731

IUPAC1-O-(4-chloro-3-methylphenyl) 4-O-octan-2-yl butanedioate
SMILESCCCCCCC(C)OC(=O)CCC(=O)Oc1ccc(Cl)c(C)c1
InChIInChI=1S/C19H27ClO4/c1-4-5-6-7-8-15(3)23-18(21)11-12-19(22)24-16-9-10-17(20)14(2)13-16/h9-10,13,15H,4-8,11-12H2,1-3H3
InChIKeyQZBKFQLBSGLWIQ-UHFFFAOYSA-N
MW354.87 g/mol
LogP5.24
Rot. Bonds10

About 1-O-(4-chloro-3-methylphenyl) 4-O-octan-2-yl butanedioate

1-O-(4-chloro-3-methylphenyl) 4-O-octan-2-yl butanedioate (PubChem CID 91717731) has the molecular formula C19H27ClO4 and a molecular weight of 354.87 g/mol. Its IUPAC name is 1-O-(4-chloro-3-methylphenyl) 4-O-octan-2-yl butanedioate.

Molecular Properties

Compound Name1-O-(4-chloro-3-methylphenyl) 4-O-octan-2-yl butanedioate
PubChem CID91717731
Molecular FormulaC19H27ClO4
Molecular Weight354.87 g/mol
Exact Mass354.16
IUPAC Name1-O-(4-chloro-3-methylphenyl) 4-O-octan-2-yl butanedioate
SMILESCCCCCCC(C)OC(=O)CCC(=O)Oc1ccc(Cl)c(C)c1
InChIInChI=1S/C19H27ClO4/c1-4-5-6-7-8-15(3)23-18(21)11-12-19(22)24-16-9-10-17(20)14(2)13-16/h9-10,13,15H,4-8,11-12H2,1-3H3
InChIKeyQZBKFQLBSGLWIQ-UHFFFAOYSA-N
XLogP5.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.87
LogP ≤ 55.24
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

1-O-(4-chloro-3-methylphenyl) 5-O-octan-2-yl pentanedioate
CID 91708015
1-O-(4-chloro-3-methylphenyl) 4-O-pent-4-en-2-yl butanedioate
CID 91695184
1-O-(3-chlorophenyl) 5-O-heptan-2-yl pentanedioate
CID 91709178
7-O-(4-chloro-3-methylphenyl) 1-O-pentyl heptanedioate
CID 91717765
7-O-(4-chloro-3-methylphenyl) 1-O-undecyl heptanedioate
CID 91717787
5-O-(4-chloro-3-methylphenyl) 1-O-hexadecyl pentanedioate
CID 91707988
1-O-(2-chlorophenyl) 4-O-heptan-2-yl butanedioate
CID 91713171
6-O-(4-chloro-3-methylphenyl) 1-O-pentyl hexanedioate
CID 91713910
4-O-decan-2-yl 1-O-(2-methoxy-5-methylphenyl) butanedioate
CID 91716171
4-O-decan-2-yl 1-O-(3-nitrophenyl) butanedioate
CID 91735776
6-O-(4-chloro-3-methylphenyl) 1-O-propyl hexanedioate
CID 91704904
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-(4-chloro-3-methylphenyl) 4-O-octan-2-yl butanedioate?
The IUPAC name of 1-O-(4-chloro-3-methylphenyl) 4-O-octan-2-yl butanedioate (CID 91717731) is 1-O-(4-chloro-3-methylphenyl) 4-O-octan-2-yl butanedioate.
What is the SMILES notation for 1-O-(4-chloro-3-methylphenyl) 4-O-octan-2-yl butanedioate?
The canonical SMILES for 1-O-(4-chloro-3-methylphenyl) 4-O-octan-2-yl butanedioate is CCCCCCC(C)OC(=O)CCC(=O)Oc1ccc(Cl)c(C)c1.
What is the InChIKey of 1-O-(4-chloro-3-methylphenyl) 4-O-octan-2-yl butanedioate?
The InChIKey is QZBKFQLBSGLWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClO4/c1-4-5-6-7-8-15(3)23-18(21)11-12-19(22)24-16-9-10-17(20)14(2)13-16/h9-10,13,15H,4-8,11-12H2,1-3H3.
What are the key properties of 1-O-(4-chloro-3-methylphenyl) 4-O-octan-2-yl butanedioate?
1-O-(4-chloro-3-methylphenyl) 4-O-octan-2-yl butanedioate has a molecular weight of 354.87 g/mol, XLogP of 5.24, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-chloro-3-methylphenyl) 4-O-octan-2-yl butanedioate is sourced from PubChem (CID 91717731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).