1-O-(3,7-dimethyloctyl) 5-O-(2-fluorophenyl) pentanedioate

C21H31FO4 — CID 91706584

IUPAC1-O-(3,7-dimethyloctyl) 5-O-(2-fluorophenyl) pentanedioate
SMILESCC(C)CCCC(C)CCOC(=O)CCCC(=O)Oc1ccccc1F
InChIInChI=1S/C21H31FO4/c1-16(2)8-6-9-17(3)14-15-25-20(23)12-7-13-21(24)26-19-11-5-4-10-18(19)22/h4-5,10-11,16-17H,6-9,12-15H2,1-3H3
InChIKeyFTYWCPPATJBINN-UHFFFAOYSA-N
MW366.47 g/mol
LogP5.30
Rot. Bonds12

About 1-O-(3,7-dimethyloctyl) 5-O-(2-fluorophenyl) pentanedioate

1-O-(3,7-dimethyloctyl) 5-O-(2-fluorophenyl) pentanedioate (PubChem CID 91706584) has the molecular formula C21H31FO4 and a molecular weight of 366.47 g/mol. Its IUPAC name is 1-O-(3,7-dimethyloctyl) 5-O-(2-fluorophenyl) pentanedioate.

Molecular Properties

Compound Name1-O-(3,7-dimethyloctyl) 5-O-(2-fluorophenyl) pentanedioate
PubChem CID91706584
Molecular FormulaC21H31FO4
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name1-O-(3,7-dimethyloctyl) 5-O-(2-fluorophenyl) pentanedioate
SMILESCC(C)CCCC(C)CCOC(=O)CCCC(=O)Oc1ccccc1F
InChIInChI=1S/C21H31FO4/c1-16(2)8-6-9-17(3)14-15-25-20(23)12-7-13-21(24)26-19-11-5-4-10-18(19)22/h4-5,10-11,16-17H,6-9,12-15H2,1-3H3
InChIKeyFTYWCPPATJBINN-UHFFFAOYSA-N
XLogP5.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.47
LogP ≤ 55.30
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

5-O-(2-fluorophenyl) 1-O-(4-methylpentyl) pentanedioate
CID 91706802
5-O-(2-fluorophenyl) 1-O-(5-methoxy-3-methylpentyl) pentanedioate
CID 91705604
5-O-(2-fluorophenyl) 1-O-(2-methylpentyl) pentanedioate
CID 91709010
1-O-butyl 5-O-(2-fluorophenyl) pentanedioate
CID 91709020
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
3,7-dimethyloctyl pentanoate
CID 3022687
1-O-(2-cyclohexylethyl) 5-O-(2-fluorophenyl) pentanedioate
CID 91704754
1-O-(4-methylpentyl) 5-O-(2-propylphenyl) pentanedioate
CID 91706907
1-O-(2-fluorophenyl) 5-O-hexan-2-yl pentanedioate
CID 91709017
1-O-(8-chlorooctyl) 4-O-(2-fluorophenyl) butanedioate
CID 91702085

Frequently Asked Questions

What is the IUPAC name of 1-O-(3,7-dimethyloctyl) 5-O-(2-fluorophenyl) pentanedioate?
The IUPAC name of 1-O-(3,7-dimethyloctyl) 5-O-(2-fluorophenyl) pentanedioate (CID 91706584) is 1-O-(3,7-dimethyloctyl) 5-O-(2-fluorophenyl) pentanedioate.
What is the SMILES notation for 1-O-(3,7-dimethyloctyl) 5-O-(2-fluorophenyl) pentanedioate?
The canonical SMILES for 1-O-(3,7-dimethyloctyl) 5-O-(2-fluorophenyl) pentanedioate is CC(C)CCCC(C)CCOC(=O)CCCC(=O)Oc1ccccc1F.
What is the InChIKey of 1-O-(3,7-dimethyloctyl) 5-O-(2-fluorophenyl) pentanedioate?
The InChIKey is FTYWCPPATJBINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FO4/c1-16(2)8-6-9-17(3)14-15-25-20(23)12-7-13-21(24)26-19-11-5-4-10-18(19)22/h4-5,10-11,16-17H,6-9,12-15H2,1-3H3.
What are the key properties of 1-O-(3,7-dimethyloctyl) 5-O-(2-fluorophenyl) pentanedioate?
1-O-(3,7-dimethyloctyl) 5-O-(2-fluorophenyl) pentanedioate has a molecular weight of 366.47 g/mol, XLogP of 5.30, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3,7-dimethyloctyl) 5-O-(2-fluorophenyl) pentanedioate is sourced from PubChem (CID 91706584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).