2-(2-ethyl-5-oxohexoxy)carbonylbenzoic acid;3-(2-ethyl-5-oxohexyl)phthalic acid

C32H40O10 — CID 175853595

IUPAC2-(2-ethyl-5-oxohexoxy)carbonylbenzoic acid;3-(2-ethyl-5-oxohexyl)phthalic acid
SMILESCCC(CCC(C)=O)COC(=O)c1ccccc1C(=O)O.CCC(CCC(C)=O)Cc1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/2C16H20O5/c1-3-11(8-7-10(2)17)9-12-5-4-6-13(15(18)19)14(12)16(20)21;1-3-12(9-8-11(2)17)10-21-16(20)14-7-5-4-6-13(14)15(18)19/h4-6,11H,3,7-9H2,1-2H3,(H,18,19)(H,20,21);4-7,12H,3,8-10H2,1-2H3,(H,18,19)
InChIKeyOQPMOCLGKKXBBE-UHFFFAOYSA-N
MW584.66 g/mol
LogP5.96
Rot. Bonds16

About 2-(2-ethyl-5-oxohexoxy)carbonylbenzoic acid;3-(2-ethyl-5-oxohexyl)phthalic acid

2-(2-ethyl-5-oxohexoxy)carbonylbenzoic acid;3-(2-ethyl-5-oxohexyl)phthalic acid (PubChem CID 175853595) has the molecular formula C32H40O10 and a molecular weight of 584.66 g/mol. Its IUPAC name is 2-(2-ethyl-5-oxohexoxy)carbonylbenzoic acid;3-(2-ethyl-5-oxohexyl)phthalic acid.

Molecular Properties

Compound Name2-(2-ethyl-5-oxohexoxy)carbonylbenzoic acid;3-(2-ethyl-5-oxohexyl)phthalic acid
PubChem CID175853595
Molecular FormulaC32H40O10
Molecular Weight584.66 g/mol
Exact Mass584.26
IUPAC Name2-(2-ethyl-5-oxohexoxy)carbonylbenzoic acid;3-(2-ethyl-5-oxohexyl)phthalic acid
SMILESCCC(CCC(C)=O)COC(=O)c1ccccc1C(=O)O.CCC(CCC(C)=O)Cc1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/2C16H20O5/c1-3-11(8-7-10(2)17)9-12-5-4-6-13(15(18)19)14(12)16(20)21;1-3-12(9-8-11(2)17)10-21-16(20)14-7-5-4-6-13(14)15(18)19/h4-6,11H,3,7-9H2,1-2H3,(H,18,19)(H,20,21);4-7,12H,3,8-10H2,1-2H3,(H,18,19)
InChIKeyOQPMOCLGKKXBBE-UHFFFAOYSA-N
XLogP5.96
TPSA172.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.66
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethanol;2-(2-ethylhexoxycarbonyl)benzoic acid
CID 175410629
4-(2-ethylhexoxycarbonyl)benzene-1,2,3-tricarboxylic acid
CID 141451805
bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811
1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
CID 44589518
2,3,4-tris(2-ethylhexoxycarbonyl)benzoic acid
CID 141011156
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728
2-(7-methyloctoxycarbonyl)benzoic acid;3-(7-methyloctyl)phthalic acid
CID 175853435
3-(6-ethyloctyl)phthalic acid
CID 175548191
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;1,2-dichlorobenzene
CID 67686577
2-(9-ethyl-3-methylundecoxy)carbonylbenzoic acid
CID 162136661
diphenyl 3-(2-ethylhexyl)benzene-1,2-dicarboxylate
CID 22463036
2-ethylhexyl 2-[4-(4-phenylphenyl)benzoyl]benzoate
CID 118478540

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-5-oxohexoxy)carbonylbenzoic acid;3-(2-ethyl-5-oxohexyl)phthalic acid?
The IUPAC name of 2-(2-ethyl-5-oxohexoxy)carbonylbenzoic acid;3-(2-ethyl-5-oxohexyl)phthalic acid (CID 175853595) is 2-(2-ethyl-5-oxohexoxy)carbonylbenzoic acid;3-(2-ethyl-5-oxohexyl)phthalic acid.
What is the SMILES notation for 2-(2-ethyl-5-oxohexoxy)carbonylbenzoic acid;3-(2-ethyl-5-oxohexyl)phthalic acid?
The canonical SMILES for 2-(2-ethyl-5-oxohexoxy)carbonylbenzoic acid;3-(2-ethyl-5-oxohexyl)phthalic acid is CCC(CCC(C)=O)COC(=O)c1ccccc1C(=O)O.CCC(CCC(C)=O)Cc1cccc(C(=O)O)c1C(=O)O.
What is the InChIKey of 2-(2-ethyl-5-oxohexoxy)carbonylbenzoic acid;3-(2-ethyl-5-oxohexyl)phthalic acid?
The InChIKey is OQPMOCLGKKXBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H20O5/c1-3-11(8-7-10(2)17)9-12-5-4-6-13(15(18)19)14(12)16(20)21;1-3-12(9-8-11(2)17)10-21-16(20)14-7-5-4-6-13(14)15(18)19/h4-6,11H,3,7-9H2,1-2H3,(H,18,19)(H,20,21);4-7,12H,3,8-10H2,1-2H3,(H,18,19).
What are the key properties of 2-(2-ethyl-5-oxohexoxy)carbonylbenzoic acid;3-(2-ethyl-5-oxohexyl)phthalic acid?
2-(2-ethyl-5-oxohexoxy)carbonylbenzoic acid;3-(2-ethyl-5-oxohexyl)phthalic acid has a molecular weight of 584.66 g/mol, XLogP of 5.96, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-5-oxohexoxy)carbonylbenzoic acid;3-(2-ethyl-5-oxohexyl)phthalic acid is sourced from PubChem (CID 175853595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).