3-carbamoyl-5-[4-(2,2-dimethylpropyl)-2,5-dioxooxolan-3-yl]-2,5-dimethylhexanoic acid

C18H29NO6 — CID 88545485

IUPAC3-carbamoyl-5-[4-(2,2-dimethylpropyl)-2,5-dioxooxolan-3-yl]-2,5-dimethylhexanoic acid
SMILESCC(C(=O)O)C(CC(C)(C)C1C(=O)OC(=O)C1CC(C)(C)C)C(N)=O
InChIInChI=1S/C18H29NO6/c1-9(14(21)22)10(13(19)20)8-18(5,6)12-11(7-17(2,3)4)15(23)25-16(12)24/h9-12H,7-8H2,1-6H3,(H2,19,20)(H,21,22)
InChIKeyBSDUIEUVHVSDEM-UHFFFAOYSA-N
MW355.43 g/mol
LogP1.98
Rot. Bonds7

About 3-carbamoyl-5-[4-(2,2-dimethylpropyl)-2,5-dioxooxolan-3-yl]-2,5-dimethylhexanoic acid

3-carbamoyl-5-[4-(2,2-dimethylpropyl)-2,5-dioxooxolan-3-yl]-2,5-dimethylhexanoic acid (PubChem CID 88545485) has the molecular formula C18H29NO6 and a molecular weight of 355.43 g/mol. Its IUPAC name is 3-carbamoyl-5-[4-(2,2-dimethylpropyl)-2,5-dioxooxolan-3-yl]-2,5-dimethylhexanoic acid.

Molecular Properties

Compound Name3-carbamoyl-5-[4-(2,2-dimethylpropyl)-2,5-dioxooxolan-3-yl]-2,5-dimethylhexanoic acid
PubChem CID88545485
Molecular FormulaC18H29NO6
Molecular Weight355.43 g/mol
Exact Mass355.20
IUPAC Name3-carbamoyl-5-[4-(2,2-dimethylpropyl)-2,5-dioxooxolan-3-yl]-2,5-dimethylhexanoic acid
SMILESCC(C(=O)O)C(CC(C)(C)C1C(=O)OC(=O)C1CC(C)(C)C)C(N)=O
InChIInChI=1S/C18H29NO6/c1-9(14(21)22)10(13(19)20)8-18(5,6)12-11(7-17(2,3)4)15(23)25-16(12)24/h9-12H,7-8H2,1-6H3,(H2,19,20)(H,21,22)
InChIKeyBSDUIEUVHVSDEM-UHFFFAOYSA-N
XLogP1.98
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-5-[4-(2,2-dimethylpropyl)-2,5-dioxooxolan-3-yl]-2,5-dimethylhexanoic acid?
The IUPAC name of 3-carbamoyl-5-[4-(2,2-dimethylpropyl)-2,5-dioxooxolan-3-yl]-2,5-dimethylhexanoic acid (CID 88545485) is 3-carbamoyl-5-[4-(2,2-dimethylpropyl)-2,5-dioxooxolan-3-yl]-2,5-dimethylhexanoic acid.
What is the SMILES notation for 3-carbamoyl-5-[4-(2,2-dimethylpropyl)-2,5-dioxooxolan-3-yl]-2,5-dimethylhexanoic acid?
The canonical SMILES for 3-carbamoyl-5-[4-(2,2-dimethylpropyl)-2,5-dioxooxolan-3-yl]-2,5-dimethylhexanoic acid is CC(C(=O)O)C(CC(C)(C)C1C(=O)OC(=O)C1CC(C)(C)C)C(N)=O.
What is the InChIKey of 3-carbamoyl-5-[4-(2,2-dimethylpropyl)-2,5-dioxooxolan-3-yl]-2,5-dimethylhexanoic acid?
The InChIKey is BSDUIEUVHVSDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO6/c1-9(14(21)22)10(13(19)20)8-18(5,6)12-11(7-17(2,3)4)15(23)25-16(12)24/h9-12H,7-8H2,1-6H3,(H2,19,20)(H,21,22).
What are the key properties of 3-carbamoyl-5-[4-(2,2-dimethylpropyl)-2,5-dioxooxolan-3-yl]-2,5-dimethylhexanoic acid?
3-carbamoyl-5-[4-(2,2-dimethylpropyl)-2,5-dioxooxolan-3-yl]-2,5-dimethylhexanoic acid has a molecular weight of 355.43 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-5-[4-(2,2-dimethylpropyl)-2,5-dioxooxolan-3-yl]-2,5-dimethylhexanoic acid is sourced from PubChem (CID 88545485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).