5-O-[(2,5-dichlorophenyl)methyl] 1-O-pentyl pentanedioate

C17H22Cl2O4 — CID 91708376

IUPAC5-O-[(2,5-dichlorophenyl)methyl] 1-O-pentyl pentanedioate
SMILESCCCCCOC(=O)CCCC(=O)OCc1cc(Cl)ccc1Cl
InChIInChI=1S/C17H22Cl2O4/c1-2-3-4-10-22-16(20)6-5-7-17(21)23-12-13-11-14(18)8-9-15(13)19/h8-9,11H,2-7,10,12H2,1H3
InChIKeyLZABFXCPKHUUQA-UHFFFAOYSA-N
MW361.27 g/mol
LogP4.94
Rot. Bonds10

About 5-O-[(2,5-dichlorophenyl)methyl] 1-O-pentyl pentanedioate

5-O-[(2,5-dichlorophenyl)methyl] 1-O-pentyl pentanedioate (PubChem CID 91708376) has the molecular formula C17H22Cl2O4 and a molecular weight of 361.27 g/mol. Its IUPAC name is 5-O-[(2,5-dichlorophenyl)methyl] 1-O-pentyl pentanedioate.

Molecular Properties

Compound Name5-O-[(2,5-dichlorophenyl)methyl] 1-O-pentyl pentanedioate
PubChem CID91708376
Molecular FormulaC17H22Cl2O4
Molecular Weight361.27 g/mol
Exact Mass360.09
IUPAC Name5-O-[(2,5-dichlorophenyl)methyl] 1-O-pentyl pentanedioate
SMILESCCCCCOC(=O)CCCC(=O)OCc1cc(Cl)ccc1Cl
InChIInChI=1S/C17H22Cl2O4/c1-2-3-4-10-22-16(20)6-5-7-17(21)23-12-13-11-14(18)8-9-15(13)19/h8-9,11H,2-7,10,12H2,1H3
InChIKeyLZABFXCPKHUUQA-UHFFFAOYSA-N
XLogP4.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-O-[(2,5-dichlorophenyl)methyl] 1-O-octyl decanedioate
CID 91728994
10-O-[(2,5-dichlorophenyl)methyl] 1-O-propyl decanedioate
CID 91729099
7-O-[(5-chloro-2-nitrophenyl)methyl] 1-O-hexyl heptanedioate
CID 91725565
1-O-decyl 5-O-[(2,4,6-trichlorophenyl)methyl] pentanedioate
CID 91707128
10-O-(2,5-dichlorophenyl) 1-O-pentyl decanedioate
CID 91729248
1-O-nonyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate
CID 91708118
1-O-hexadecyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate
CID 91708125
10-O-[(2,5-difluorophenyl)methyl] 1-O-pentyl decanedioate
CID 91713092
10-O-[(2,3-dichlorophenyl)methyl] 1-O-pentyl decanedioate
CID 91728984
1-O-[(2,5-dichlorophenyl)methyl] 10-O-(2-methylhexan-3-yl) decanedioate
CID 91729008
4-O-[(2,5-difluorophenyl)methyl] 1-O-hexadecyl butanedioate
CID 91712941
1-O-butyl 10-O-[2-(2,4-dichlorophenyl)ethyl] decanedioate
CID 91726151

Frequently Asked Questions

What is the IUPAC name of 5-O-[(2,5-dichlorophenyl)methyl] 1-O-pentyl pentanedioate?
The IUPAC name of 5-O-[(2,5-dichlorophenyl)methyl] 1-O-pentyl pentanedioate (CID 91708376) is 5-O-[(2,5-dichlorophenyl)methyl] 1-O-pentyl pentanedioate.
What is the SMILES notation for 5-O-[(2,5-dichlorophenyl)methyl] 1-O-pentyl pentanedioate?
The canonical SMILES for 5-O-[(2,5-dichlorophenyl)methyl] 1-O-pentyl pentanedioate is CCCCCOC(=O)CCCC(=O)OCc1cc(Cl)ccc1Cl.
What is the InChIKey of 5-O-[(2,5-dichlorophenyl)methyl] 1-O-pentyl pentanedioate?
The InChIKey is LZABFXCPKHUUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2O4/c1-2-3-4-10-22-16(20)6-5-7-17(21)23-12-13-11-14(18)8-9-15(13)19/h8-9,11H,2-7,10,12H2,1H3.
What are the key properties of 5-O-[(2,5-dichlorophenyl)methyl] 1-O-pentyl pentanedioate?
5-O-[(2,5-dichlorophenyl)methyl] 1-O-pentyl pentanedioate has a molecular weight of 361.27 g/mol, XLogP of 4.94, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(2,5-dichlorophenyl)methyl] 1-O-pentyl pentanedioate is sourced from PubChem (CID 91708376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).