10-O-[2-(2-chlorophenoxy)ethyl] 1-O-heptyl decanedioate

C25H39ClO5 — CID 91742695

IUPAC10-O-[2-(2-chlorophenoxy)ethyl] 1-O-heptyl decanedioate
SMILESCCCCCCCOC(=O)CCCCCCCCC(=O)OCCOc1ccccc1Cl
InChIInChI=1S/C25H39ClO5/c1-2-3-4-9-14-19-30-24(27)17-10-7-5-6-8-11-18-25(28)31-21-20-29-23-16-13-12-15-22(23)26/h12-13,15-16H,2-11,14,17-21H2,1H3
InChIKeyFIIPCUNMVSPJKP-UHFFFAOYSA-N
MW455.04 g/mol
LogP6.90
Rot. Bonds19

About 10-O-[2-(2-chlorophenoxy)ethyl] 1-O-heptyl decanedioate

10-O-[2-(2-chlorophenoxy)ethyl] 1-O-heptyl decanedioate (PubChem CID 91742695) has the molecular formula C25H39ClO5 and a molecular weight of 455.04 g/mol. Its IUPAC name is 10-O-[2-(2-chlorophenoxy)ethyl] 1-O-heptyl decanedioate.

Molecular Properties

Compound Name10-O-[2-(2-chlorophenoxy)ethyl] 1-O-heptyl decanedioate
PubChem CID91742695
Molecular FormulaC25H39ClO5
Molecular Weight455.04 g/mol
Exact Mass454.25
IUPAC Name10-O-[2-(2-chlorophenoxy)ethyl] 1-O-heptyl decanedioate
SMILESCCCCCCCOC(=O)CCCCCCCCC(=O)OCCOc1ccccc1Cl
InChIInChI=1S/C25H39ClO5/c1-2-3-4-9-14-19-30-24(27)17-10-7-5-6-8-11-18-25(28)31-21-20-29-23-16-13-12-15-22(23)26/h12-13,15-16H,2-11,14,17-21H2,1H3
InChIKeyFIIPCUNMVSPJKP-UHFFFAOYSA-N
XLogP6.90
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.04
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-O-[2-(2-chlorophenoxy)ethyl] 1-O-octyl benzene-1,2-dicarboxylate
CID 91731823
2-naphthalen-1-yloxyethyl octadecanoate
CID 154105287
2-phenoxyethyl pentadecanoate
CID 21424175
2-phenoxyethyl undecanoate
CID 54508523
10-O-(2,6-dichlorophenyl) 1-O-pentadecyl decanedioate
CID 91729717
1-O-butyl 10-O-[2-(2-chlorophenyl)ethyl] decanedioate
CID 91715987
5-O-(2,3-dichlorophenyl) 1-O-octyl pentanedioate
CID 91706953
2-[2-(2-nonylphenoxy)ethoxy]ethyl octadecanoate
CID 3023197
5-O-(2,3-dichlorophenyl) 1-O-nonyl pentanedioate
CID 91709298
10-O-(2-propylphenyl) 1-O-undecyl decanedioate
CID 91715656
5-O-(2,3-dichlorophenyl) 1-O-pentyl pentanedioate
CID 91708768
decyl 5-phenylpentanoate
CID 91723581

Frequently Asked Questions

What is the IUPAC name of 10-O-[2-(2-chlorophenoxy)ethyl] 1-O-heptyl decanedioate?
The IUPAC name of 10-O-[2-(2-chlorophenoxy)ethyl] 1-O-heptyl decanedioate (CID 91742695) is 10-O-[2-(2-chlorophenoxy)ethyl] 1-O-heptyl decanedioate.
What is the SMILES notation for 10-O-[2-(2-chlorophenoxy)ethyl] 1-O-heptyl decanedioate?
The canonical SMILES for 10-O-[2-(2-chlorophenoxy)ethyl] 1-O-heptyl decanedioate is CCCCCCCOC(=O)CCCCCCCCC(=O)OCCOc1ccccc1Cl.
What is the InChIKey of 10-O-[2-(2-chlorophenoxy)ethyl] 1-O-heptyl decanedioate?
The InChIKey is FIIPCUNMVSPJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39ClO5/c1-2-3-4-9-14-19-30-24(27)17-10-7-5-6-8-11-18-25(28)31-21-20-29-23-16-13-12-15-22(23)26/h12-13,15-16H,2-11,14,17-21H2,1H3.
What are the key properties of 10-O-[2-(2-chlorophenoxy)ethyl] 1-O-heptyl decanedioate?
10-O-[2-(2-chlorophenoxy)ethyl] 1-O-heptyl decanedioate has a molecular weight of 455.04 g/mol, XLogP of 6.90, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-[2-(2-chlorophenoxy)ethyl] 1-O-heptyl decanedioate is sourced from PubChem (CID 91742695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).