ditert-butyl 2-(6-oxoheptyl)propanedioate

C18H32O5 — CID 58794714

IUPACditert-butyl 2-(6-oxoheptyl)propanedioate
SMILESCC(=O)CCCCCC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H32O5/c1-13(19)11-9-8-10-12-14(15(20)22-17(2,3)4)16(21)23-18(5,6)7/h14H,8-12H2,1-7H3
InChIKeyUJJXRAAYAYCKDI-UHFFFAOYSA-N
MW328.45 g/mol
LogP3.83
Rot. Bonds8

About ditert-butyl 2-(6-oxoheptyl)propanedioate

ditert-butyl 2-(6-oxoheptyl)propanedioate (PubChem CID 58794714) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is ditert-butyl 2-(6-oxoheptyl)propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-(6-oxoheptyl)propanedioate
PubChem CID58794714
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Nameditert-butyl 2-(6-oxoheptyl)propanedioate
SMILESCC(=O)CCCCCC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H32O5/c1-13(19)11-9-8-10-12-14(15(20)22-17(2,3)4)16(21)23-18(5,6)7/h14H,8-12H2,1-7H3
InChIKeyUJJXRAAYAYCKDI-UHFFFAOYSA-N
XLogP3.83
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.83
H-Bond Donors ≤ 50
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'}

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Related Compounds

7-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid
CID 175493030
heptane-1,1,7,7-tetracarboxylic acid;methane;nonanedioic acid;tetratert-butyl heptane-1,1,7,7-tetracarboxylate
CID 157481862
2-[(2-methylpropan-2-yl)oxycarbonyl]icosanoic acid
CID 177254544
3-O-tert-butyl 1-O-methyl (2S)-2-(7-bromoheptyl)propanedioate
CID 129387790
5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
CID 15186645
3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxododecanoic acid
CID 175843062
tert-butyl 2-acetyloct-7-enoate
CID 14641471
tert-butyl 2-acetyl-6-acetylperoxyhexanoate
CID 88808832
docosane-2,21-dione
CID 537416
pentadecane-2,14-dione
CID 10966641
tert-butyl 7-amino-2-(5-aminopentyl)heptanoate
CID 140652279
7-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
CID 139967300

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-(6-oxoheptyl)propanedioate?
The IUPAC name of ditert-butyl 2-(6-oxoheptyl)propanedioate (CID 58794714) is ditert-butyl 2-(6-oxoheptyl)propanedioate.
What is the SMILES notation for ditert-butyl 2-(6-oxoheptyl)propanedioate?
The canonical SMILES for ditert-butyl 2-(6-oxoheptyl)propanedioate is CC(=O)CCCCCC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-(6-oxoheptyl)propanedioate?
The InChIKey is UJJXRAAYAYCKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O5/c1-13(19)11-9-8-10-12-14(15(20)22-17(2,3)4)16(21)23-18(5,6)7/h14H,8-12H2,1-7H3.
What are the key properties of ditert-butyl 2-(6-oxoheptyl)propanedioate?
ditert-butyl 2-(6-oxoheptyl)propanedioate has a molecular weight of 328.45 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-(6-oxoheptyl)propanedioate is sourced from PubChem (CID 58794714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).