5-O-(2-methylpropyl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate

C22H26O5 — CID 91728129

IUPAC5-O-(2-methylpropyl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate
SMILESCC(C)COC(=O)CCCC(=O)OCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H26O5/c1-17(2)15-25-21(23)12-7-13-22(24)26-16-18-8-6-11-20(14-18)27-19-9-4-3-5-10-19/h3-6,8-11,14,17H,7,12-13,15-16H2,1-2H3
InChIKeyDTGOAXVCWRTXFL-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.89
Rot. Bonds10

About 5-O-(2-methylpropyl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate

5-O-(2-methylpropyl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate (PubChem CID 91728129) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is 5-O-(2-methylpropyl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate.

Molecular Properties

Compound Name5-O-(2-methylpropyl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate
PubChem CID91728129
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name5-O-(2-methylpropyl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate
SMILESCC(C)COC(=O)CCCC(=O)OCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H26O5/c1-17(2)15-25-21(23)12-7-13-22(24)26-16-18-8-6-11-20(14-18)27-19-9-4-3-5-10-19/h3-6,8-11,14,17H,7,12-13,15-16H2,1-2H3
InChIKeyDTGOAXVCWRTXFL-UHFFFAOYSA-N
XLogP4.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-O-(2-methylpropyl) 1-O-[(4-phenoxyphenyl)methyl] butanedioate
CID 91728342
5-O-(2-methylpentan-3-yl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate
CID 91728355
(3-phenoxyphenyl)methyl 5,6,6-trifluorohex-5-enoate
CID 19793840
5-O-(2-methylpropyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717144
5-O-hex-4-yn-3-yl 1-O-[(3-phenoxyphenyl)methyl] pentanedioate
CID 91728340
4-O-(2-fluorophenyl) 1-O-[(3-phenoxyphenyl)methyl] butanedioate
CID 91728169
(3-phenoxyphenyl)methyl (2S,3S)-2-amino-3-methylpentanoate
CID 158335765
1-O-[(4-iodophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91709143
(3-phenoxyphenyl)methyl N-methylcarbamate
CID 23548707
1-O-[(3-phenoxyphenyl)methyl] 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91728163
bis[(3-methylphenyl)methyl] pentanedioate
CID 91711013
(3-methoxyphenyl)methyl pentanoate
CID 78789338

Frequently Asked Questions

What is the IUPAC name of 5-O-(2-methylpropyl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate?
The IUPAC name of 5-O-(2-methylpropyl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate (CID 91728129) is 5-O-(2-methylpropyl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate.
What is the SMILES notation for 5-O-(2-methylpropyl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate?
The canonical SMILES for 5-O-(2-methylpropyl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate is CC(C)COC(=O)CCCC(=O)OCc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 5-O-(2-methylpropyl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate?
The InChIKey is DTGOAXVCWRTXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5/c1-17(2)15-25-21(23)12-7-13-22(24)26-16-18-8-6-11-20(14-18)27-19-9-4-3-5-10-19/h3-6,8-11,14,17H,7,12-13,15-16H2,1-2H3.
What are the key properties of 5-O-(2-methylpropyl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate?
5-O-(2-methylpropyl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate has a molecular weight of 370.45 g/mol, XLogP of 4.89, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-methylpropyl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate is sourced from PubChem (CID 91728129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).