10-O-(3,5-difluorophenyl) 1-O-pentyl decanedioate

C21H30F2O4 — CID 91729268

IUPAC10-O-(3,5-difluorophenyl) 1-O-pentyl decanedioate
SMILESCCCCCOC(=O)CCCCCCCCC(=O)Oc1cc(F)cc(F)c1
InChIInChI=1S/C21H30F2O4/c1-2-3-10-13-26-20(24)11-8-6-4-5-7-9-12-21(25)27-19-15-17(22)14-18(23)16-19/h14-16H,2-13H2,1H3
InChIKeyLXZYUAAZFKXDJH-UHFFFAOYSA-N
MW384.46 g/mol
LogP5.72
Rot. Bonds14

About 10-O-(3,5-difluorophenyl) 1-O-pentyl decanedioate

10-O-(3,5-difluorophenyl) 1-O-pentyl decanedioate (PubChem CID 91729268) has the molecular formula C21H30F2O4 and a molecular weight of 384.46 g/mol. Its IUPAC name is 10-O-(3,5-difluorophenyl) 1-O-pentyl decanedioate.

Molecular Properties

Compound Name10-O-(3,5-difluorophenyl) 1-O-pentyl decanedioate
PubChem CID91729268
Molecular FormulaC21H30F2O4
Molecular Weight384.46 g/mol
Exact Mass384.21
IUPAC Name10-O-(3,5-difluorophenyl) 1-O-pentyl decanedioate
SMILESCCCCCOC(=O)CCCCCCCCC(=O)Oc1cc(F)cc(F)c1
InChIInChI=1S/C21H30F2O4/c1-2-3-10-13-26-20(24)11-8-6-4-5-7-9-12-21(25)27-19-15-17(22)14-18(23)16-19/h14-16H,2-13H2,1H3
InChIKeyLXZYUAAZFKXDJH-UHFFFAOYSA-N
XLogP5.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.46
LogP ≤ 55.72
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-(3,5-dimethylphenyl) 1-O-heptyl hexanedioate
CID 91711555
1-O-decyl 5-O-(3,5-dichlorophenyl) pentanedioate
CID 91709359
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
(3-fluoro-5-hydroxyphenyl) pentanoate
CID 68904581
1-O-dodecyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate
CID 91729627
1-O-decyl 5-O-(3,4,5-trichlorophenyl) pentanedioate
CID 91709358
6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate
CID 91712340
10-O-(3-methylphenyl) 1-O-pentyl decanedioate
CID 91704298
1-O-heptyl 10-O-(3-methylphenyl) decanedioate
CID 91704301
nonadecyl hexatriacontanoate
CID 168953130
tridecyl icosanoate
CID 54511653

Frequently Asked Questions

What is the IUPAC name of 10-O-(3,5-difluorophenyl) 1-O-pentyl decanedioate?
The IUPAC name of 10-O-(3,5-difluorophenyl) 1-O-pentyl decanedioate (CID 91729268) is 10-O-(3,5-difluorophenyl) 1-O-pentyl decanedioate.
What is the SMILES notation for 10-O-(3,5-difluorophenyl) 1-O-pentyl decanedioate?
The canonical SMILES for 10-O-(3,5-difluorophenyl) 1-O-pentyl decanedioate is CCCCCOC(=O)CCCCCCCCC(=O)Oc1cc(F)cc(F)c1.
What is the InChIKey of 10-O-(3,5-difluorophenyl) 1-O-pentyl decanedioate?
The InChIKey is LXZYUAAZFKXDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2O4/c1-2-3-10-13-26-20(24)11-8-6-4-5-7-9-12-21(25)27-19-15-17(22)14-18(23)16-19/h14-16H,2-13H2,1H3.
What are the key properties of 10-O-(3,5-difluorophenyl) 1-O-pentyl decanedioate?
10-O-(3,5-difluorophenyl) 1-O-pentyl decanedioate has a molecular weight of 384.46 g/mol, XLogP of 5.72, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-(3,5-difluorophenyl) 1-O-pentyl decanedioate is sourced from PubChem (CID 91729268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).