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

C17H23FO4 — CID 91709010

IUPAC5-O-(2-fluorophenyl) 1-O-(2-methylpentyl) pentanedioate
SMILESCCCC(C)COC(=O)CCCC(=O)Oc1ccccc1F
InChIInChI=1S/C17H23FO4/c1-3-7-13(2)12-21-16(19)10-6-11-17(20)22-15-9-5-4-8-14(15)18/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3
InChIKeySUWKWXMUGMQQMO-UHFFFAOYSA-N
MW310.36 g/mol
LogP3.88
Rot. Bonds9

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

5-O-(2-fluorophenyl) 1-O-(2-methylpentyl) pentanedioate (PubChem CID 91709010) has the molecular formula C17H23FO4 and a molecular weight of 310.36 g/mol. Its IUPAC name is 5-O-(2-fluorophenyl) 1-O-(2-methylpentyl) pentanedioate.

Molecular Properties

Compound Name5-O-(2-fluorophenyl) 1-O-(2-methylpentyl) pentanedioate
PubChem CID91709010
Molecular FormulaC17H23FO4
Molecular Weight310.36 g/mol
Exact Mass310.16
IUPAC Name5-O-(2-fluorophenyl) 1-O-(2-methylpentyl) pentanedioate
SMILESCCCC(C)COC(=O)CCCC(=O)Oc1ccccc1F
InChIInChI=1S/C17H23FO4/c1-3-7-13(2)12-21-16(19)10-6-11-17(20)22-15-9-5-4-8-14(15)18/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3
InChIKeySUWKWXMUGMQQMO-UHFFFAOYSA-N
XLogP3.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 53.88
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-butyl 5-O-(2-fluorophenyl) pentanedioate
CID 91709020
1-O-(2-fluorophenyl) 5-O-hexan-2-yl pentanedioate
CID 91709017
1-O-(3,7-dimethyloctyl) 5-O-(2-fluorophenyl) pentanedioate
CID 91706584
5-O-(2-fluorophenyl) 1-O-(4-methylpentyl) pentanedioate
CID 91706802
10-O-(2-fluorophenyl) 1-O-propyl decanedioate
CID 91736313
5-O-(2-fluorophenyl) 1-O-(5-methoxy-3-methylpentyl) pentanedioate
CID 91705604
bis(2-fluorophenyl) hexanedioate
CID 91704928
6-O-(2-fluorophenyl) 1-O-nonyl hexanedioate
CID 91713613
(2-fluorophenyl) 2-methylpentanoate
CID 78777060
bis(2-methylpentyl) heptanedioate
CID 91718408
5-O-(2-methylpentyl) 1-O-propyl pentanedioate
CID 91708244
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-(2-methylpentyl) pentanedioate?
The IUPAC name of 5-O-(2-fluorophenyl) 1-O-(2-methylpentyl) pentanedioate (CID 91709010) is 5-O-(2-fluorophenyl) 1-O-(2-methylpentyl) pentanedioate.
What is the SMILES notation for 5-O-(2-fluorophenyl) 1-O-(2-methylpentyl) pentanedioate?
The canonical SMILES for 5-O-(2-fluorophenyl) 1-O-(2-methylpentyl) pentanedioate is CCCC(C)COC(=O)CCCC(=O)Oc1ccccc1F.
What is the InChIKey of 5-O-(2-fluorophenyl) 1-O-(2-methylpentyl) pentanedioate?
The InChIKey is SUWKWXMUGMQQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO4/c1-3-7-13(2)12-21-16(19)10-6-11-17(20)22-15-9-5-4-8-14(15)18/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3.
What are the key properties of 5-O-(2-fluorophenyl) 1-O-(2-methylpentyl) pentanedioate?
5-O-(2-fluorophenyl) 1-O-(2-methylpentyl) pentanedioate has a molecular weight of 310.36 g/mol, XLogP of 3.88, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-fluorophenyl) 1-O-(2-methylpentyl) pentanedioate is sourced from PubChem (CID 91709010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).