5-O-(2-fluorophenyl) 1-O-(5-methoxy-3-methylpentyl) pentanedioate

C18H25FO5 — CID 91705604

IUPAC5-O-(2-fluorophenyl) 1-O-(5-methoxy-3-methylpentyl) pentanedioate
SMILESCOCCC(C)CCOC(=O)CCCC(=O)Oc1ccccc1F
InChIInChI=1S/C18H25FO5/c1-14(10-12-22-2)11-13-23-17(20)8-5-9-18(21)24-16-7-4-3-6-15(16)19/h3-4,6-7,14H,5,8-13H2,1-2H3
InChIKeySXPRFEOVWHWUAM-UHFFFAOYSA-N
MW340.39 g/mol
LogP3.51
Rot. Bonds11

About 5-O-(2-fluorophenyl) 1-O-(5-methoxy-3-methylpentyl) pentanedioate

5-O-(2-fluorophenyl) 1-O-(5-methoxy-3-methylpentyl) pentanedioate (PubChem CID 91705604) has the molecular formula C18H25FO5 and a molecular weight of 340.39 g/mol. Its IUPAC name is 5-O-(2-fluorophenyl) 1-O-(5-methoxy-3-methylpentyl) pentanedioate.

Molecular Properties

Compound Name5-O-(2-fluorophenyl) 1-O-(5-methoxy-3-methylpentyl) pentanedioate
PubChem CID91705604
Molecular FormulaC18H25FO5
Molecular Weight340.39 g/mol
Exact Mass340.17
IUPAC Name5-O-(2-fluorophenyl) 1-O-(5-methoxy-3-methylpentyl) pentanedioate
SMILESCOCCC(C)CCOC(=O)CCCC(=O)Oc1ccccc1F
InChIInChI=1S/C18H25FO5/c1-14(10-12-22-2)11-13-23-17(20)8-5-9-18(21)24-16-7-4-3-6-15(16)19/h3-4,6-7,14H,5,8-13H2,1-2H3
InChIKeySXPRFEOVWHWUAM-UHFFFAOYSA-N
XLogP3.51
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-(3,7-dimethyloctyl) 5-O-(2-fluorophenyl) pentanedioate
CID 91706584
5-O-(2-fluorophenyl) 1-O-(4-methylpentyl) pentanedioate
CID 91706802
1-O-butyl 5-O-(2-fluorophenyl) pentanedioate
CID 91709020
5-O-(2-fluorophenyl) 1-O-(2-methylpentyl) pentanedioate
CID 91709010
10-O-(2-fluorophenyl) 1-O-propyl decanedioate
CID 91736313
bis(2-fluorophenyl) hexanedioate
CID 91704928
6-O-(2-fluorophenyl) 1-O-nonyl hexanedioate
CID 91713613
1-O-(2-cyclohexylethyl) 5-O-(2-fluorophenyl) pentanedioate
CID 91704754
1-O-(2-fluorophenyl) 5-O-hexan-2-yl pentanedioate
CID 91709017
1-O-(8-chlorooctyl) 4-O-(2-fluorophenyl) butanedioate
CID 91702085
1-O-heptyl 5-O-(5-methoxy-3-methylpentyl) pentanedioate
CID 91705595
1-O-(2-fluorophenyl) 5-O-naphthalen-1-yl pentanedioate
CID 91718911

Frequently Asked Questions

What is the IUPAC name of 5-O-(2-fluorophenyl) 1-O-(5-methoxy-3-methylpentyl) pentanedioate?
The IUPAC name of 5-O-(2-fluorophenyl) 1-O-(5-methoxy-3-methylpentyl) pentanedioate (CID 91705604) is 5-O-(2-fluorophenyl) 1-O-(5-methoxy-3-methylpentyl) pentanedioate.
What is the SMILES notation for 5-O-(2-fluorophenyl) 1-O-(5-methoxy-3-methylpentyl) pentanedioate?
The canonical SMILES for 5-O-(2-fluorophenyl) 1-O-(5-methoxy-3-methylpentyl) pentanedioate is COCCC(C)CCOC(=O)CCCC(=O)Oc1ccccc1F.
What is the InChIKey of 5-O-(2-fluorophenyl) 1-O-(5-methoxy-3-methylpentyl) pentanedioate?
The InChIKey is SXPRFEOVWHWUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FO5/c1-14(10-12-22-2)11-13-23-17(20)8-5-9-18(21)24-16-7-4-3-6-15(16)19/h3-4,6-7,14H,5,8-13H2,1-2H3.
What are the key properties of 5-O-(2-fluorophenyl) 1-O-(5-methoxy-3-methylpentyl) pentanedioate?
5-O-(2-fluorophenyl) 1-O-(5-methoxy-3-methylpentyl) pentanedioate has a molecular weight of 340.39 g/mol, XLogP of 3.51, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-fluorophenyl) 1-O-(5-methoxy-3-methylpentyl) pentanedioate is sourced from PubChem (CID 91705604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).