4,4-bis[(2-methylpropan-2-yl)oxycarbonyl]heptanedioic acid

C17H28O8 — CID 11783353

IUPAC4,4-bis[(2-methylpropan-2-yl)oxycarbonyl]heptanedioic acid
SMILESCC(C)(C)OC(=O)C(CCC(=O)O)(CCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C17H28O8/c1-15(2,3)24-13(22)17(9-7-11(18)19,10-8-12(20)21)14(23)25-16(4,5)6/h7-10H2,1-6H3,(H,18,19)(H,20,21)
InChIKeyHWBQYRUXYHKUCU-UHFFFAOYSA-N
MW360.40 g/mol
LogP2.39
Rot. Bonds8

About 4,4-bis[(2-methylpropan-2-yl)oxycarbonyl]heptanedioic acid

4,4-bis[(2-methylpropan-2-yl)oxycarbonyl]heptanedioic acid (PubChem CID 11783353) has the molecular formula C17H28O8 and a molecular weight of 360.40 g/mol. Its IUPAC name is 4,4-bis[(2-methylpropan-2-yl)oxycarbonyl]heptanedioic acid.

Molecular Properties

Compound Name4,4-bis[(2-methylpropan-2-yl)oxycarbonyl]heptanedioic acid
PubChem CID11783353
Molecular FormulaC17H28O8
Molecular Weight360.40 g/mol
Exact Mass360.18
IUPAC Name4,4-bis[(2-methylpropan-2-yl)oxycarbonyl]heptanedioic acid
SMILESCC(C)(C)OC(=O)C(CCC(=O)O)(CCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C17H28O8/c1-15(2,3)24-13(22)17(9-7-11(18)19,10-8-12(20)21)14(23)25-16(4,5)6/h7-10H2,1-6H3,(H,18,19)(H,20,21)
InChIKeyHWBQYRUXYHKUCU-UHFFFAOYSA-N
XLogP2.39
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,4-Bis-ethoxycarbonyl-heptanedioic acid
CID 1798255
4-Acetyl-4-(ethoxycarbonyl)heptanedioic acid
CID 2776054
3-Hydroxy-3-pentadecyl-pentanedioic acid monoethyl ester
CID 44370739
3-Hydroxy-3-pentadecyl-pentanedioic acid diethyl ester
CID 44370740
Dimethyl 3-hydroxy-3-pentadecylpentanedioate
CID 44370741
Diethyl 3-decyl-3-hydroxypentanedioate
CID 44370906
1,3,3,5-Pentanetetracarboxylic acid, 3,3-diethyl 1,5-dimethyl ester
CID 300064
3-(12,12-Dimethyltridecyl)-3-hydroxypentanedioic acid
CID 10247846
Pentane-1,3,3,5-tetracarboxylic acid
CID 223260
Tetramethyl pentane-1,3,3,5-tetracarboxylate
CID 2802925
Tetraethyl pentane-1,3,3,5-tetracarboxylate
CID 226665
2-Methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioic acid
CID 10891986

Frequently Asked Questions

What is the IUPAC name of 4,4-bis[(2-methylpropan-2-yl)oxycarbonyl]heptanedioic acid?
The IUPAC name of 4,4-bis[(2-methylpropan-2-yl)oxycarbonyl]heptanedioic acid (CID 11783353) is 4,4-bis[(2-methylpropan-2-yl)oxycarbonyl]heptanedioic acid.
What is the SMILES notation for 4,4-bis[(2-methylpropan-2-yl)oxycarbonyl]heptanedioic acid?
The canonical SMILES for 4,4-bis[(2-methylpropan-2-yl)oxycarbonyl]heptanedioic acid is CC(C)(C)OC(=O)C(CCC(=O)O)(CCC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 4,4-bis[(2-methylpropan-2-yl)oxycarbonyl]heptanedioic acid?
The InChIKey is HWBQYRUXYHKUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O8/c1-15(2,3)24-13(22)17(9-7-11(18)19,10-8-12(20)21)14(23)25-16(4,5)6/h7-10H2,1-6H3,(H,18,19)(H,20,21).
What are the key properties of 4,4-bis[(2-methylpropan-2-yl)oxycarbonyl]heptanedioic acid?
4,4-bis[(2-methylpropan-2-yl)oxycarbonyl]heptanedioic acid has a molecular weight of 360.40 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis[(2-methylpropan-2-yl)oxycarbonyl]heptanedioic acid is sourced from PubChem (CID 11783353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).