7-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid

C16H28O6 — CID 175493030

IUPAC7-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid
SMILESCC(C)(C)OC(=O)C(CCCCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H28O6/c1-15(2,3)21-13(19)11(9-7-8-10-12(17)18)14(20)22-16(4,5)6/h11H,7-10H2,1-6H3,(H,17,18)
InChIKeyXHTHJWFJSZTEJP-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.93
Rot. Bonds7

About 7-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid

7-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid (PubChem CID 175493030) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is 7-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid.

Molecular Properties

Compound Name7-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid
PubChem CID175493030
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Name7-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid
SMILESCC(C)(C)OC(=O)C(CCCCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H28O6/c1-15(2,3)21-13(19)11(9-7-8-10-12(17)18)14(20)22-16(4,5)6/h11H,7-10H2,1-6H3,(H,17,18)
InChIKeyXHTHJWFJSZTEJP-UHFFFAOYSA-N
XLogP2.93
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

heptane-1,1,7,7-tetracarboxylic acid;methane;nonanedioic acid;tetratert-butyl heptane-1,1,7,7-tetracarboxylate
CID 157481862
5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
CID 15186645
ditert-butyl 2-(6-oxoheptyl)propanedioate
CID 58794714
7-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
CID 139967300
2-[(2-methylpropan-2-yl)oxycarbonyl]icosanoic acid
CID 177254544
18-ethoxy-17-ethoxycarbonyl-18-oxooctadecanoic acid
CID 86116026
3-O-tert-butyl 1-O-methyl (2S)-2-(7-bromoheptyl)propanedioate
CID 129387790
3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxododecanoic acid
CID 175843062
2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid
CID 54139200
6,7-diaminononanoic acid
CID 22628832
(5R,6R)-5-amino-7-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoic acid
CID 122221243
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid
CID 12879022

Frequently Asked Questions

What is the IUPAC name of 7-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid?
The IUPAC name of 7-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid (CID 175493030) is 7-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid.
What is the SMILES notation for 7-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid?
The canonical SMILES for 7-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid is CC(C)(C)OC(=O)C(CCCCC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 7-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid?
The InChIKey is XHTHJWFJSZTEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O6/c1-15(2,3)21-13(19)11(9-7-8-10-12(17)18)14(20)22-16(4,5)6/h11H,7-10H2,1-6H3,(H,17,18).
What are the key properties of 7-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid?
7-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid has a molecular weight of 316.39 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid is sourced from PubChem (CID 175493030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).