5,5-dimethyl-4-oxohexanoic acid;4-[(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenoxy]-4-oxobutanoic acid

C36H56O7 — CID 158504537

IUPAC5,5-dimethyl-4-oxohexanoic acid;4-[(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenoxy]-4-oxobutanoic acid
SMILESCC(C)(C)C(=O)CCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(CC)COC(=O)CCC(=O)O
InChIInChI=1S/C28H42O4.C8H14O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(4-2)25-32-28(31)24-23-27(29)30;1-8(2,3)6(9)4-5-7(10)11/h5-6,8-9,11-12,14-15,17-18,20-21,26H,3-4,7,10,13,16,19,22-25H2,1-2H3,(H,29,30);4-5H2,1-3H3,(H,10,11)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-;
InChIKeyHKHRPIDAXMRKEO-LEQVUPQVSA-N
MW600.84 g/mol
LogP8.97
Rot. Bonds22

About 5,5-dimethyl-4-oxohexanoic acid;4-[(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenoxy]-4-oxobutanoic acid

5,5-dimethyl-4-oxohexanoic acid;4-[(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenoxy]-4-oxobutanoic acid (PubChem CID 158504537) has the molecular formula C36H56O7 and a molecular weight of 600.84 g/mol. Its IUPAC name is 5,5-dimethyl-4-oxohexanoic acid;4-[(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name5,5-dimethyl-4-oxohexanoic acid;4-[(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenoxy]-4-oxobutanoic acid
PubChem CID158504537
Molecular FormulaC36H56O7
Molecular Weight600.84 g/mol
Exact Mass600.40
IUPAC Name5,5-dimethyl-4-oxohexanoic acid;4-[(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenoxy]-4-oxobutanoic acid
SMILESCC(C)(C)C(=O)CCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(CC)COC(=O)CCC(=O)O
InChIInChI=1S/C28H42O4.C8H14O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(4-2)25-32-28(31)24-23-27(29)30;1-8(2,3)6(9)4-5-7(10)11/h5-6,8-9,11-12,14-15,17-18,20-21,26H,3-4,7,10,13,16,19,22-25H2,1-2H3,(H,29,30);4-5H2,1-3H3,(H,10,11)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-;
InChIKeyHKHRPIDAXMRKEO-LEQVUPQVSA-N
XLogP8.97
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.84
LogP ≤ 58.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5,5-dimethyl-4-oxohexanoic acid;4-[(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenoxy]-4-oxobutanoic acid with MolForge

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Related Compounds

tert-butyl [(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenyl] carbonate;[(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenoxy]-methylphosphinic acid
CID 91282744
bis(2-ethylbutyl) butanedioate
CID 87567542
2,3-bis[[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 165308031
[(9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienyl] 2,2-dimethylpropanoate
CID 59492262
1-O-ethyl 4-O-(2-ethylbutyl) butanedioate
CID 91702414
6-nona-3,6-dienoyloxyoct-3-enoic acid
CID 54247799
(4Z,7Z,10R,11S,13Z,16Z,19Z)-10,11-dihydroxydocosa-4,7,13,16,19-pentaenoic acid
CID 129364490
(2-hydroxy-3-icosa-5,8,11,14,17-pentaenoyloxypropyl) icosa-5,8,11,14,17-pentaenoate
CID 54339551
3-[1,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propan-2-ylamino]propanoic acid
CID 134263962
3-[[(2R)-4-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoic acid
CID 90184378
ethyl (2R)-2-ethyldocosa-4,7,10,13,16,19-hexaenoate
CID 91354101
(4E,7Z,10E,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122652065

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-oxohexanoic acid;4-[(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenoxy]-4-oxobutanoic acid?
The IUPAC name of 5,5-dimethyl-4-oxohexanoic acid;4-[(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenoxy]-4-oxobutanoic acid (CID 158504537) is 5,5-dimethyl-4-oxohexanoic acid;4-[(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenoxy]-4-oxobutanoic acid.
What is the SMILES notation for 5,5-dimethyl-4-oxohexanoic acid;4-[(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenoxy]-4-oxobutanoic acid?
The canonical SMILES for 5,5-dimethyl-4-oxohexanoic acid;4-[(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenoxy]-4-oxobutanoic acid is CC(C)(C)C(=O)CCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(CC)COC(=O)CCC(=O)O.
What is the InChIKey of 5,5-dimethyl-4-oxohexanoic acid;4-[(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenoxy]-4-oxobutanoic acid?
The InChIKey is HKHRPIDAXMRKEO-LEQVUPQVSA-N. The full InChI is InChI=1S/C28H42O4.C8H14O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(4-2)25-32-28(31)24-23-27(29)30;1-8(2,3)6(9)4-5-7(10)11/h5-6,8-9,11-12,14-15,17-18,20-21,26H,3-4,7,10,13,16,19,22-25H2,1-2H3,(H,29,30);4-5H2,1-3H3,(H,10,11)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-;.
What are the key properties of 5,5-dimethyl-4-oxohexanoic acid;4-[(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenoxy]-4-oxobutanoic acid?
5,5-dimethyl-4-oxohexanoic acid;4-[(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenoxy]-4-oxobutanoic acid has a molecular weight of 600.84 g/mol, XLogP of 8.97, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-oxohexanoic acid;4-[(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenoxy]-4-oxobutanoic acid is sourced from PubChem (CID 158504537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).