4-[4-(3-oxobutanoyloxy)butoxy]butyl 3-oxobutanoate

C16H26O7 — CID 19862823

IUPAC4-[4-(3-oxobutanoyloxy)butoxy]butyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCCCOCCCCOC(=O)CC(C)=O
InChIInChI=1S/C16H26O7/c1-13(17)11-15(19)22-9-5-3-7-21-8-4-6-10-23-16(20)12-14(2)18/h3-12H2,1-2H3
InChIKeyVBXZAIBXRJLQHW-UHFFFAOYSA-N
MW330.38 g/mol
LogP1.61
Rot. Bonds14

About 4-[4-(3-oxobutanoyloxy)butoxy]butyl 3-oxobutanoate

4-[4-(3-oxobutanoyloxy)butoxy]butyl 3-oxobutanoate (PubChem CID 19862823) has the molecular formula C16H26O7 and a molecular weight of 330.38 g/mol. Its IUPAC name is 4-[4-(3-oxobutanoyloxy)butoxy]butyl 3-oxobutanoate.

Molecular Properties

Compound Name4-[4-(3-oxobutanoyloxy)butoxy]butyl 3-oxobutanoate
PubChem CID19862823
Molecular FormulaC16H26O7
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Name4-[4-(3-oxobutanoyloxy)butoxy]butyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCCCOCCCCOC(=O)CC(C)=O
InChIInChI=1S/C16H26O7/c1-13(17)11-15(19)22-9-5-3-7-21-8-4-6-10-23-16(20)12-14(2)18/h3-12H2,1-2H3
InChIKeyVBXZAIBXRJLQHW-UHFFFAOYSA-N
XLogP1.61
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate
CID 174867872
dodecyl 3-oxobutanoate;iridium(3+)
CID 159927112
tetradecyl 3-oxobutanoate
CID 3018053
CID 157257666
CID 157257666
3-chloropropyl 3-oxobutanoate
CID 10511540
tris(butyl 3-oxobutanoate);iron(3+)
CID 175088782
7-[4-[7-(3-oxobutanoyloxy)heptoxy]phenoxy]heptyl 3-oxobutanoate
CID 53343847
butyl 3-oxobutanoate;ethyl 3-oxobutanoate
CID 146405980
4-(diethylamino)butyl 3-oxobutanoate
CID 150051023
4-methylhex-4-enyl 3-oxobutanoate
CID 141218480
[(Z)-octadec-9-enyl] 3-oxobutanoate
CID 87266849
2-[bis[2-(3-oxobutanoyloxy)ethyl]alumanyl]ethyl 3-oxobutanoate
CID 175203959

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-oxobutanoyloxy)butoxy]butyl 3-oxobutanoate?
The IUPAC name of 4-[4-(3-oxobutanoyloxy)butoxy]butyl 3-oxobutanoate (CID 19862823) is 4-[4-(3-oxobutanoyloxy)butoxy]butyl 3-oxobutanoate.
What is the SMILES notation for 4-[4-(3-oxobutanoyloxy)butoxy]butyl 3-oxobutanoate?
The canonical SMILES for 4-[4-(3-oxobutanoyloxy)butoxy]butyl 3-oxobutanoate is CC(=O)CC(=O)OCCCCOCCCCOC(=O)CC(C)=O.
What is the InChIKey of 4-[4-(3-oxobutanoyloxy)butoxy]butyl 3-oxobutanoate?
The InChIKey is VBXZAIBXRJLQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O7/c1-13(17)11-15(19)22-9-5-3-7-21-8-4-6-10-23-16(20)12-14(2)18/h3-12H2,1-2H3.
What are the key properties of 4-[4-(3-oxobutanoyloxy)butoxy]butyl 3-oxobutanoate?
4-[4-(3-oxobutanoyloxy)butoxy]butyl 3-oxobutanoate has a molecular weight of 330.38 g/mol, XLogP of 1.61, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-oxobutanoyloxy)butoxy]butyl 3-oxobutanoate is sourced from PubChem (CID 19862823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).