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

C19H25FO4 — CID 91704754

IUPAC1-O-(2-cyclohexylethyl) 5-O-(2-fluorophenyl) pentanedioate
SMILESO=C(CCCC(=O)Oc1ccccc1F)OCCC1CCCCC1
InChIInChI=1S/C19H25FO4/c20-16-9-4-5-10-17(16)24-19(22)12-6-11-18(21)23-14-13-15-7-2-1-3-8-15/h4-5,9-10,15H,1-3,6-8,11-14H2
InChIKeyHNEKSNRVXOLBNC-UHFFFAOYSA-N
MW336.40 g/mol
LogP4.41
Rot. Bonds8

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

1-O-(2-cyclohexylethyl) 5-O-(2-fluorophenyl) pentanedioate (PubChem CID 91704754) has the molecular formula C19H25FO4 and a molecular weight of 336.40 g/mol. Its IUPAC name is 1-O-(2-cyclohexylethyl) 5-O-(2-fluorophenyl) pentanedioate.

Molecular Properties

Compound Name1-O-(2-cyclohexylethyl) 5-O-(2-fluorophenyl) pentanedioate
PubChem CID91704754
Molecular FormulaC19H25FO4
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name1-O-(2-cyclohexylethyl) 5-O-(2-fluorophenyl) pentanedioate
SMILESO=C(CCCC(=O)Oc1ccccc1F)OCCC1CCCCC1
InChIInChI=1S/C19H25FO4/c20-16-9-4-5-10-17(16)24-19(22)12-6-11-18(21)23-14-13-15-7-2-1-3-8-15/h4-5,9-10,15H,1-3,6-8,11-14H2
InChIKeyHNEKSNRVXOLBNC-UHFFFAOYSA-N
XLogP4.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 54.41
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
(2-fluorophenyl) 5-(cyclohexylamino)-5-oxopentanoate
CID 4123166
bis(2-fluorophenyl) hexanedioate
CID 91704928
5-O-(2-fluorophenyl) 1-O-(4-methylpentyl) pentanedioate
CID 91706802
10-O-(2-fluorophenyl) 1-O-propyl decanedioate
CID 91736313
1-O-cyclopentyl 4-O-(2-fluorophenyl) butanedioate
CID 91705018
2-[2-[2-(3-cyclohexylpropanoyloxy)ethoxy]phenoxy]ethyl 3-cyclohexylpropanoate
CID 160894187
6-O-(2-fluorophenyl) 1-O-nonyl hexanedioate
CID 91713613
5-O-(2-fluorophenyl) 1-O-(5-methoxy-3-methylpentyl) pentanedioate
CID 91705604
1-O-(3,7-dimethyloctyl) 5-O-(2-fluorophenyl) pentanedioate
CID 91706584
1-O-(8-chlorooctyl) 4-O-(2-fluorophenyl) butanedioate
CID 91702085
1-O-(2-fluorophenyl) 5-O-naphthalen-1-yl pentanedioate
CID 91718911

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-cyclohexylethyl) 5-O-(2-fluorophenyl) pentanedioate?
The IUPAC name of 1-O-(2-cyclohexylethyl) 5-O-(2-fluorophenyl) pentanedioate (CID 91704754) is 1-O-(2-cyclohexylethyl) 5-O-(2-fluorophenyl) pentanedioate.
What is the SMILES notation for 1-O-(2-cyclohexylethyl) 5-O-(2-fluorophenyl) pentanedioate?
The canonical SMILES for 1-O-(2-cyclohexylethyl) 5-O-(2-fluorophenyl) pentanedioate is O=C(CCCC(=O)Oc1ccccc1F)OCCC1CCCCC1.
What is the InChIKey of 1-O-(2-cyclohexylethyl) 5-O-(2-fluorophenyl) pentanedioate?
The InChIKey is HNEKSNRVXOLBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FO4/c20-16-9-4-5-10-17(16)24-19(22)12-6-11-18(21)23-14-13-15-7-2-1-3-8-15/h4-5,9-10,15H,1-3,6-8,11-14H2.
What are the key properties of 1-O-(2-cyclohexylethyl) 5-O-(2-fluorophenyl) pentanedioate?
1-O-(2-cyclohexylethyl) 5-O-(2-fluorophenyl) pentanedioate has a molecular weight of 336.40 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-cyclohexylethyl) 5-O-(2-fluorophenyl) pentanedioate is sourced from PubChem (CID 91704754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).