4-ethoxycarbonyl-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid

C18H32O6 — CID 58773836

IUPAC4-ethoxycarbonyl-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
SMILESCCOC(=O)C(CC(CC)C(=O)OC(C)(C)C)CC(C)(C)C(=O)O
InChIInChI=1S/C18H32O6/c1-8-12(15(20)24-17(3,4)5)10-13(14(19)23-9-2)11-18(6,7)16(21)22/h12-13H,8-11H2,1-7H3,(H,21,22)
InChIKeyZLGUWUHNBYNRKP-UHFFFAOYSA-N
MW344.45 g/mol
LogP3.42
Rot. Bonds9

About 4-ethoxycarbonyl-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid

4-ethoxycarbonyl-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid (PubChem CID 58773836) has the molecular formula C18H32O6 and a molecular weight of 344.45 g/mol. Its IUPAC name is 4-ethoxycarbonyl-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid.

Molecular Properties

Compound Name4-ethoxycarbonyl-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
PubChem CID58773836
Molecular FormulaC18H32O6
Molecular Weight344.45 g/mol
Exact Mass344.22
IUPAC Name4-ethoxycarbonyl-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
SMILESCCOC(=O)C(CC(CC)C(=O)OC(C)(C)C)CC(C)(C)C(=O)O
InChIInChI=1S/C18H32O6/c1-8-12(15(20)24-17(3,4)5)10-13(14(19)23-9-2)11-18(6,7)16(21)22/h12-13H,8-11H2,1-7H3,(H,21,22)
InChIKeyZLGUWUHNBYNRKP-UHFFFAOYSA-N
XLogP3.42
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonyl-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid?
The IUPAC name of 4-ethoxycarbonyl-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid (CID 58773836) is 4-ethoxycarbonyl-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid.
What is the SMILES notation for 4-ethoxycarbonyl-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid?
The canonical SMILES for 4-ethoxycarbonyl-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid is CCOC(=O)C(CC(CC)C(=O)OC(C)(C)C)CC(C)(C)C(=O)O.
What is the InChIKey of 4-ethoxycarbonyl-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid?
The InChIKey is ZLGUWUHNBYNRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O6/c1-8-12(15(20)24-17(3,4)5)10-13(14(19)23-9-2)11-18(6,7)16(21)22/h12-13H,8-11H2,1-7H3,(H,21,22).
What are the key properties of 4-ethoxycarbonyl-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid?
4-ethoxycarbonyl-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid has a molecular weight of 344.45 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonyl-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid is sourced from PubChem (CID 58773836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).