2,3-bis[(4-methylbenzoyl)oxy]pentanoic acid

C21H22O6 — CID 169173858

IUPAC2,3-bis[(4-methylbenzoyl)oxy]pentanoic acid
SMILESCCC(OC(=O)c1ccc(C)cc1)C(OC(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C21H22O6/c1-4-17(26-20(24)15-9-5-13(2)6-10-15)18(19(22)23)27-21(25)16-11-7-14(3)8-12-16/h5-12,17-18H,4H2,1-3H3,(H,22,23)
InChIKeyYBXCAQZORPGOHN-UHFFFAOYSA-N
MW370.40 g/mol
LogP3.55
Rot. Bonds7

About 2,3-bis[(4-methylbenzoyl)oxy]pentanoic acid

2,3-bis[(4-methylbenzoyl)oxy]pentanoic acid (PubChem CID 169173858) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is 2,3-bis[(4-methylbenzoyl)oxy]pentanoic acid.

Molecular Properties

Compound Name2,3-bis[(4-methylbenzoyl)oxy]pentanoic acid
PubChem CID169173858
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name2,3-bis[(4-methylbenzoyl)oxy]pentanoic acid
SMILESCCC(OC(=O)c1ccc(C)cc1)C(OC(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C21H22O6/c1-4-17(26-20(24)15-9-5-13(2)6-10-15)18(19(22)23)27-21(25)16-11-7-14(3)8-12-16/h5-12,17-18H,4H2,1-3H3,(H,22,23)
InChIKeyYBXCAQZORPGOHN-UHFFFAOYSA-N
XLogP3.55
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methylbenzoyl)oxy-4-oxobutanoic acid
CID 151909277
(2R,3R)-2-benzoyloxy-3-(4-methylbenzoyl)oxybutanedioate
CID 58295101
1-chloropropyl 4-methylbenzoate
CID 101290044
butan-2-yl 4-methylbenzoate;ethane
CID 157040400
trimethyl-[2-(4-methylbenzoyl)oxybutyl]azanium
CID 54262739
2,3-bis[(4-methylbenzoyl)oxy]propanoic acid;ethane
CID 143935752
(2S,3S)-2-(4-methylbenzoyl)oxy-3-(4-methylphenoxy)carbonylbutanedioic acid
CID 13457866
2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;3-methylpyridine
CID 69400823
3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate
CID 71272137
3-methoxy-2-(4-methylbenzoyl)oxy-4-oxo-4-(propan-2-ylamino)butanoic acid
CID 166991014
1,3-dihydroxypropan-2-yl 4-methylbenzoate
CID 66621527
(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;4H-oxazin-3-one
CID 175708199

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(4-methylbenzoyl)oxy]pentanoic acid?
The IUPAC name of 2,3-bis[(4-methylbenzoyl)oxy]pentanoic acid (CID 169173858) is 2,3-bis[(4-methylbenzoyl)oxy]pentanoic acid.
What is the SMILES notation for 2,3-bis[(4-methylbenzoyl)oxy]pentanoic acid?
The canonical SMILES for 2,3-bis[(4-methylbenzoyl)oxy]pentanoic acid is CCC(OC(=O)c1ccc(C)cc1)C(OC(=O)c1ccc(C)cc1)C(=O)O.
What is the InChIKey of 2,3-bis[(4-methylbenzoyl)oxy]pentanoic acid?
The InChIKey is YBXCAQZORPGOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O6/c1-4-17(26-20(24)15-9-5-13(2)6-10-15)18(19(22)23)27-21(25)16-11-7-14(3)8-12-16/h5-12,17-18H,4H2,1-3H3,(H,22,23).
What are the key properties of 2,3-bis[(4-methylbenzoyl)oxy]pentanoic acid?
2,3-bis[(4-methylbenzoyl)oxy]pentanoic acid has a molecular weight of 370.40 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(4-methylbenzoyl)oxy]pentanoic acid is sourced from PubChem (CID 169173858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).