1-O-(2,3-dichlorophenyl) 5-O-(2-methylhexan-3-yl) pentanedioate

C18H24Cl2O4 — CID 91709385

IUPAC1-O-(2,3-dichlorophenyl) 5-O-(2-methylhexan-3-yl) pentanedioate
SMILESCCCC(OC(=O)CCCC(=O)Oc1cccc(Cl)c1Cl)C(C)C
InChIInChI=1S/C18H24Cl2O4/c1-4-7-14(12(2)3)23-16(21)10-6-11-17(22)24-15-9-5-8-13(19)18(15)20/h5,8-9,12,14H,4,6-7,10-11H2,1-3H3
InChIKeySOEUJDUFPZYMCU-UHFFFAOYSA-N
MW375.29 g/mol
LogP5.44
Rot. Bonds9

About 1-O-(2,3-dichlorophenyl) 5-O-(2-methylhexan-3-yl) pentanedioate

1-O-(2,3-dichlorophenyl) 5-O-(2-methylhexan-3-yl) pentanedioate (PubChem CID 91709385) has the molecular formula C18H24Cl2O4 and a molecular weight of 375.29 g/mol. Its IUPAC name is 1-O-(2,3-dichlorophenyl) 5-O-(2-methylhexan-3-yl) pentanedioate.

Molecular Properties

Compound Name1-O-(2,3-dichlorophenyl) 5-O-(2-methylhexan-3-yl) pentanedioate
PubChem CID91709385
Molecular FormulaC18H24Cl2O4
Molecular Weight375.29 g/mol
Exact Mass374.11
IUPAC Name1-O-(2,3-dichlorophenyl) 5-O-(2-methylhexan-3-yl) pentanedioate
SMILESCCCC(OC(=O)CCCC(=O)Oc1cccc(Cl)c1Cl)C(C)C
InChIInChI=1S/C18H24Cl2O4/c1-4-7-14(12(2)3)23-16(21)10-6-11-17(22)24-15-9-5-8-13(19)18(15)20/h5,8-9,12,14H,4,6-7,10-11H2,1-3H3
InChIKeySOEUJDUFPZYMCU-UHFFFAOYSA-N
XLogP5.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.29
LogP ≤ 55.44
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-(2,3-dichlorophenyl) 4-O-hexan-2-yl butanedioate
CID 91702718
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
1-O-[2-(2-chlorophenoxy)ethyl] 4-O-(2-methylhexan-3-yl) butanedioate
CID 91719159
5-O-(2-methylhexan-3-yl) 1-O-(1-phenylethyl) pentanedioate
CID 91703850
1-O-(2,3-dichlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate
CID 91738261
1-O-(2-chlorophenyl) 4-O-heptan-2-yl butanedioate
CID 91713171
1-O-[(2,5-dichlorophenyl)methyl] 10-O-(2-methylhexan-3-yl) decanedioate
CID 91729008
4-O-(2,3-dichlorophenyl) 1-O-phenyl butanedioate
CID 91726923
(3-chloro-2-nonanoyloxyphenyl) nonanoate
CID 140675728
1-O-(2,3-dichlorophenyl) 4-O-hepta-1,6-dien-4-yl butanedioate
CID 91700726

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,3-dichlorophenyl) 5-O-(2-methylhexan-3-yl) pentanedioate?
The IUPAC name of 1-O-(2,3-dichlorophenyl) 5-O-(2-methylhexan-3-yl) pentanedioate (CID 91709385) is 1-O-(2,3-dichlorophenyl) 5-O-(2-methylhexan-3-yl) pentanedioate.
What is the SMILES notation for 1-O-(2,3-dichlorophenyl) 5-O-(2-methylhexan-3-yl) pentanedioate?
The canonical SMILES for 1-O-(2,3-dichlorophenyl) 5-O-(2-methylhexan-3-yl) pentanedioate is CCCC(OC(=O)CCCC(=O)Oc1cccc(Cl)c1Cl)C(C)C.
What is the InChIKey of 1-O-(2,3-dichlorophenyl) 5-O-(2-methylhexan-3-yl) pentanedioate?
The InChIKey is SOEUJDUFPZYMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Cl2O4/c1-4-7-14(12(2)3)23-16(21)10-6-11-17(22)24-15-9-5-8-13(19)18(15)20/h5,8-9,12,14H,4,6-7,10-11H2,1-3H3.
What are the key properties of 1-O-(2,3-dichlorophenyl) 5-O-(2-methylhexan-3-yl) pentanedioate?
1-O-(2,3-dichlorophenyl) 5-O-(2-methylhexan-3-yl) pentanedioate has a molecular weight of 375.29 g/mol, XLogP of 5.44, 9 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) 5-O-(2-methylhexan-3-yl) pentanedioate is sourced from PubChem (CID 91709385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).