6-O-(2-fluorophenyl) 1-O-nonyl hexanedioate

C21H31FO4 — CID 91713613

IUPAC6-O-(2-fluorophenyl) 1-O-nonyl hexanedioate
SMILESCCCCCCCCCOC(=O)CCCCC(=O)Oc1ccccc1F
InChIInChI=1S/C21H31FO4/c1-2-3-4-5-6-7-12-17-25-20(23)15-10-11-16-21(24)26-19-14-9-8-13-18(19)22/h8-9,13-14H,2-7,10-12,15-17H2,1H3
InChIKeyDHHOZWJNOQHHEL-UHFFFAOYSA-N
MW366.47 g/mol
LogP5.59
Rot. Bonds14

About 6-O-(2-fluorophenyl) 1-O-nonyl hexanedioate

6-O-(2-fluorophenyl) 1-O-nonyl hexanedioate (PubChem CID 91713613) has the molecular formula C21H31FO4 and a molecular weight of 366.47 g/mol. Its IUPAC name is 6-O-(2-fluorophenyl) 1-O-nonyl hexanedioate.

Molecular Properties

Compound Name6-O-(2-fluorophenyl) 1-O-nonyl hexanedioate
PubChem CID91713613
Molecular FormulaC21H31FO4
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name6-O-(2-fluorophenyl) 1-O-nonyl hexanedioate
SMILESCCCCCCCCCOC(=O)CCCCC(=O)Oc1ccccc1F
InChIInChI=1S/C21H31FO4/c1-2-3-4-5-6-7-12-17-25-20(23)15-10-11-16-21(24)26-19-14-9-8-13-18(19)22/h8-9,13-14H,2-7,10-12,15-17H2,1H3
InChIKeyDHHOZWJNOQHHEL-UHFFFAOYSA-N
XLogP5.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.47
LogP ≤ 55.59
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

1-O-butyl 5-O-(2-fluorophenyl) pentanedioate
CID 91709020
10-O-(2-fluorophenyl) 1-O-propyl decanedioate
CID 91736313
1-O-decyl 7-O-(2-methoxyphenyl) heptanedioate
CID 91712325
10-O-(2-propylphenyl) 1-O-undecyl decanedioate
CID 91715656
10-O-(2-acetylphenyl) 1-O-heptyl decanedioate
CID 91729444
10-O-naphthalen-1-yl 1-O-pentyl decanedioate
CID 91718885
bis(2-fluorophenyl) hexanedioate
CID 91704928
1-O-(8-chlorooctyl) 4-O-(2-fluorophenyl) butanedioate
CID 91702085
1-O-pentyl 10-O-(2-phenylphenyl) decanedioate
CID 91725688
1-O-octyl 10-O-(2-phenylphenyl) decanedioate
CID 91725692
5-O-(2-fluorophenyl) 1-O-(4-methylpentyl) pentanedioate
CID 91706802
(2-nonanoyloxyphenyl) undecanoate
CID 90023956

Frequently Asked Questions

What is the IUPAC name of 6-O-(2-fluorophenyl) 1-O-nonyl hexanedioate?
The IUPAC name of 6-O-(2-fluorophenyl) 1-O-nonyl hexanedioate (CID 91713613) is 6-O-(2-fluorophenyl) 1-O-nonyl hexanedioate.
What is the SMILES notation for 6-O-(2-fluorophenyl) 1-O-nonyl hexanedioate?
The canonical SMILES for 6-O-(2-fluorophenyl) 1-O-nonyl hexanedioate is CCCCCCCCCOC(=O)CCCCC(=O)Oc1ccccc1F.
What is the InChIKey of 6-O-(2-fluorophenyl) 1-O-nonyl hexanedioate?
The InChIKey is DHHOZWJNOQHHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FO4/c1-2-3-4-5-6-7-12-17-25-20(23)15-10-11-16-21(24)26-19-14-9-8-13-18(19)22/h8-9,13-14H,2-7,10-12,15-17H2,1H3.
What are the key properties of 6-O-(2-fluorophenyl) 1-O-nonyl hexanedioate?
6-O-(2-fluorophenyl) 1-O-nonyl hexanedioate has a molecular weight of 366.47 g/mol, XLogP of 5.59, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(2-fluorophenyl) 1-O-nonyl hexanedioate is sourced from PubChem (CID 91713613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).