1-O-[1-(2-fluorophenyl)ethyl] 5-O-(2-methylhexan-3-yl) pentanedioate

C20H29FO4 — CID 91711855

IUPAC1-O-[1-(2-fluorophenyl)ethyl] 5-O-(2-methylhexan-3-yl) pentanedioate
SMILESCCCC(OC(=O)CCCC(=O)OC(C)c1ccccc1F)C(C)C
InChIInChI=1S/C20H29FO4/c1-5-9-18(14(2)3)25-20(23)13-8-12-19(22)24-15(4)16-10-6-7-11-17(16)21/h6-7,10-11,14-15,18H,5,8-9,12-13H2,1-4H3
InChIKeyCJDODDFSNSYGGX-UHFFFAOYSA-N
MW352.45 g/mol
LogP4.97
Rot. Bonds10

About 1-O-[1-(2-fluorophenyl)ethyl] 5-O-(2-methylhexan-3-yl) pentanedioate

1-O-[1-(2-fluorophenyl)ethyl] 5-O-(2-methylhexan-3-yl) pentanedioate (PubChem CID 91711855) has the molecular formula C20H29FO4 and a molecular weight of 352.45 g/mol. Its IUPAC name is 1-O-[1-(2-fluorophenyl)ethyl] 5-O-(2-methylhexan-3-yl) pentanedioate.

Molecular Properties

Compound Name1-O-[1-(2-fluorophenyl)ethyl] 5-O-(2-methylhexan-3-yl) pentanedioate
PubChem CID91711855
Molecular FormulaC20H29FO4
Molecular Weight352.45 g/mol
Exact Mass352.20
IUPAC Name1-O-[1-(2-fluorophenyl)ethyl] 5-O-(2-methylhexan-3-yl) pentanedioate
SMILESCCCC(OC(=O)CCCC(=O)OC(C)c1ccccc1F)C(C)C
InChIInChI=1S/C20H29FO4/c1-5-9-18(14(2)3)25-20(23)13-8-12-19(22)24-15(4)16-10-6-7-11-17(16)21/h6-7,10-11,14-15,18H,5,8-9,12-13H2,1-4H3
InChIKeyCJDODDFSNSYGGX-UHFFFAOYSA-N
XLogP4.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Phenylethyl propionate
CID 8432
Benzyl isovalerate
CID 7651
Benzyl hexanoate
CID 23367
1-Phenylethyl Acetate
CID 62341
1-Phenylethyl 2-methylpropanoate
CID 569214
alpha-Methylbenzyl butyrate
CID 570574
Benzyl laurate
CID 8791
Benzyl pentanoate
CID 82584
Benzyl 2-methylbutyrate
CID 91849
1-Phenylpropyl butyrate
CID 61447
Benzyl octanoate
CID 82511
Benzyl caprate
CID 562246

Frequently Asked Questions

What is the IUPAC name of 1-O-[1-(2-fluorophenyl)ethyl] 5-O-(2-methylhexan-3-yl) pentanedioate?
The IUPAC name of 1-O-[1-(2-fluorophenyl)ethyl] 5-O-(2-methylhexan-3-yl) pentanedioate (CID 91711855) is 1-O-[1-(2-fluorophenyl)ethyl] 5-O-(2-methylhexan-3-yl) pentanedioate.
What is the SMILES notation for 1-O-[1-(2-fluorophenyl)ethyl] 5-O-(2-methylhexan-3-yl) pentanedioate?
The canonical SMILES for 1-O-[1-(2-fluorophenyl)ethyl] 5-O-(2-methylhexan-3-yl) pentanedioate is CCCC(OC(=O)CCCC(=O)OC(C)c1ccccc1F)C(C)C.
What is the InChIKey of 1-O-[1-(2-fluorophenyl)ethyl] 5-O-(2-methylhexan-3-yl) pentanedioate?
The InChIKey is CJDODDFSNSYGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FO4/c1-5-9-18(14(2)3)25-20(23)13-8-12-19(22)24-15(4)16-10-6-7-11-17(16)21/h6-7,10-11,14-15,18H,5,8-9,12-13H2,1-4H3.
What are the key properties of 1-O-[1-(2-fluorophenyl)ethyl] 5-O-(2-methylhexan-3-yl) pentanedioate?
1-O-[1-(2-fluorophenyl)ethyl] 5-O-(2-methylhexan-3-yl) pentanedioate has a molecular weight of 352.45 g/mol, XLogP of 4.97, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[1-(2-fluorophenyl)ethyl] 5-O-(2-methylhexan-3-yl) pentanedioate is sourced from PubChem (CID 91711855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).