6-O-(4-chloro-3-methylphenyl) 1-O-propyl hexanedioate

C16H21ClO4 — CID 91704904

IUPAC6-O-(4-chloro-3-methylphenyl) 1-O-propyl hexanedioate
SMILESCCCOC(=O)CCCCC(=O)Oc1ccc(Cl)c(C)c1
InChIInChI=1S/C16H21ClO4/c1-3-10-20-15(18)6-4-5-7-16(19)21-13-8-9-14(17)12(2)11-13/h8-9,11H,3-7,10H2,1-2H3
InChIKeyORHPMXDJYVIERM-UHFFFAOYSA-N
MW312.79 g/mol
LogP4.07
Rot. Bonds8

About 6-O-(4-chloro-3-methylphenyl) 1-O-propyl hexanedioate

6-O-(4-chloro-3-methylphenyl) 1-O-propyl hexanedioate (PubChem CID 91704904) has the molecular formula C16H21ClO4 and a molecular weight of 312.79 g/mol. Its IUPAC name is 6-O-(4-chloro-3-methylphenyl) 1-O-propyl hexanedioate.

Molecular Properties

Compound Name6-O-(4-chloro-3-methylphenyl) 1-O-propyl hexanedioate
PubChem CID91704904
Molecular FormulaC16H21ClO4
Molecular Weight312.79 g/mol
Exact Mass312.11
IUPAC Name6-O-(4-chloro-3-methylphenyl) 1-O-propyl hexanedioate
SMILESCCCOC(=O)CCCCC(=O)Oc1ccc(Cl)c(C)c1
InChIInChI=1S/C16H21ClO4/c1-3-10-20-15(18)6-4-5-7-16(19)21-13-8-9-14(17)12(2)11-13/h8-9,11H,3-7,10H2,1-2H3
InChIKeyORHPMXDJYVIERM-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

6-O-(4-chloro-3-methylphenyl) 1-O-pentyl hexanedioate
CID 91713910
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
7-O-(3,4-dichlorophenyl) 1-O-propyl heptanedioate
CID 91712663
1-O-decyl 7-O-(3,4-dichlorophenyl) heptanedioate
CID 91718263
7-O-(3,4-dichlorophenyl) 1-O-pentyl heptanedioate
CID 91712685
10-O-(2-chloro-5-methylphenyl) 1-O-propyl decanedioate
CID 91736213
ethyl 3-(4-chloro-3-methylphenoxy)propanoate
CID 43174157
(4-chloro-3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
CID 2072433
5-O-(3,4-dimethylphenyl) 1-O-pentadecyl pentanedioate
CID 91707455
1-O-(4-chloro-3-methylphenyl) 3-O-propyl 2,2-dimethylpropanedioate
CID 91701739

Frequently Asked Questions

What is the IUPAC name of 6-O-(4-chloro-3-methylphenyl) 1-O-propyl hexanedioate?
The IUPAC name of 6-O-(4-chloro-3-methylphenyl) 1-O-propyl hexanedioate (CID 91704904) is 6-O-(4-chloro-3-methylphenyl) 1-O-propyl hexanedioate.
What is the SMILES notation for 6-O-(4-chloro-3-methylphenyl) 1-O-propyl hexanedioate?
The canonical SMILES for 6-O-(4-chloro-3-methylphenyl) 1-O-propyl hexanedioate is CCCOC(=O)CCCCC(=O)Oc1ccc(Cl)c(C)c1.
What is the InChIKey of 6-O-(4-chloro-3-methylphenyl) 1-O-propyl hexanedioate?
The InChIKey is ORHPMXDJYVIERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO4/c1-3-10-20-15(18)6-4-5-7-16(19)21-13-8-9-14(17)12(2)11-13/h8-9,11H,3-7,10H2,1-2H3.
What are the key properties of 6-O-(4-chloro-3-methylphenyl) 1-O-propyl hexanedioate?
6-O-(4-chloro-3-methylphenyl) 1-O-propyl hexanedioate 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 6-O-(4-chloro-3-methylphenyl) 1-O-propyl hexanedioate is sourced from PubChem (CID 91704904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).