2-(2-heptoxy-2-oxoethyl)-2,3-diheptylbutanedioic acid

C27H50O6 — CID 91451274

IUPAC2-(2-heptoxy-2-oxoethyl)-2,3-diheptylbutanedioic acid
SMILESCCCCCCCOC(=O)CC(CCCCCCC)(C(=O)O)C(CCCCCCC)C(=O)O
InChIInChI=1S/C27H50O6/c1-4-7-10-13-16-19-23(25(29)30)27(26(31)32,20-17-14-11-8-5-2)22-24(28)33-21-18-15-12-9-6-3/h23H,4-22H2,1-3H3,(H,29,30)(H,31,32)
InChIKeyPWQDECNVJOYRLL-UHFFFAOYSA-N
MW470.69 g/mol
LogP7.38
Rot. Bonds23

About 2-(2-heptoxy-2-oxoethyl)-2,3-diheptylbutanedioic acid

2-(2-heptoxy-2-oxoethyl)-2,3-diheptylbutanedioic acid (PubChem CID 91451274) has the molecular formula C27H50O6 and a molecular weight of 470.69 g/mol. Its IUPAC name is 2-(2-heptoxy-2-oxoethyl)-2,3-diheptylbutanedioic acid.

Molecular Properties

Compound Name2-(2-heptoxy-2-oxoethyl)-2,3-diheptylbutanedioic acid
PubChem CID91451274
Molecular FormulaC27H50O6
Molecular Weight470.69 g/mol
Exact Mass470.36
IUPAC Name2-(2-heptoxy-2-oxoethyl)-2,3-diheptylbutanedioic acid
SMILESCCCCCCCOC(=O)CC(CCCCCCC)(C(=O)O)C(CCCCCCC)C(=O)O
InChIInChI=1S/C27H50O6/c1-4-7-10-13-16-19-23(25(29)30)27(26(31)32,20-17-14-11-8-5-2)22-24(28)33-21-18-15-12-9-6-3/h23H,4-22H2,1-3H3,(H,29,30)(H,31,32)
InChIKeyPWQDECNVJOYRLL-UHFFFAOYSA-N
XLogP7.38
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-di(nonyl)-3-(8-sulfooctyl)butanedioic acid
CID 139728429
2-(2-hexadecoxy-2-oxoethyl)-4-(4-hexyldecoxy)-2-hydroxy-4-oxobutanoic acid
CID 172836040
2-hydroxy-2,3-dioctylbutanedioic acid
CID 22376992
2-(2-decoxy-2-oxoethyl)octanoic acid
CID 174388453
2,3-dihexyl-2-hydroxybutanedioic acid
CID 22274742
2-(2-butoxy-2-oxoethyl)-4-decoxy-2-hydroxy-4-oxobutanoic acid
CID 150169432
dodecyl 3,3-bis(sulfanyl)pentadecanoate
CID 57162030
2-(2-decoxy-2-oxoethyl)-2-hydroxy-4-oxo-4-propoxybutanoic acid
CID 151183118
tributyl 2-hydroxynonane-1,2,3-tricarboxylate
CID 155672498
2,3-dibutyl-2-octyldecanoic acid
CID 87603742
tetradecyl 2-tert-butylhexadecanoate
CID 174632732
2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 175138993

Frequently Asked Questions

What is the IUPAC name of 2-(2-heptoxy-2-oxoethyl)-2,3-diheptylbutanedioic acid?
The IUPAC name of 2-(2-heptoxy-2-oxoethyl)-2,3-diheptylbutanedioic acid (CID 91451274) is 2-(2-heptoxy-2-oxoethyl)-2,3-diheptylbutanedioic acid.
What is the SMILES notation for 2-(2-heptoxy-2-oxoethyl)-2,3-diheptylbutanedioic acid?
The canonical SMILES for 2-(2-heptoxy-2-oxoethyl)-2,3-diheptylbutanedioic acid is CCCCCCCOC(=O)CC(CCCCCCC)(C(=O)O)C(CCCCCCC)C(=O)O.
What is the InChIKey of 2-(2-heptoxy-2-oxoethyl)-2,3-diheptylbutanedioic acid?
The InChIKey is PWQDECNVJOYRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O6/c1-4-7-10-13-16-19-23(25(29)30)27(26(31)32,20-17-14-11-8-5-2)22-24(28)33-21-18-15-12-9-6-3/h23H,4-22H2,1-3H3,(H,29,30)(H,31,32).
What are the key properties of 2-(2-heptoxy-2-oxoethyl)-2,3-diheptylbutanedioic acid?
2-(2-heptoxy-2-oxoethyl)-2,3-diheptylbutanedioic acid has a molecular weight of 470.69 g/mol, XLogP of 7.38, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-heptoxy-2-oxoethyl)-2,3-diheptylbutanedioic acid is sourced from PubChem (CID 91451274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).