bis(3-oxobutan-2-yl) decanedioate

C18H30O6 — CID 91738909

IUPACbis(3-oxobutan-2-yl) decanedioate
SMILESCC(=O)C(C)OC(=O)CCCCCCCCC(=O)OC(C)C(C)=O
InChIInChI=1S/C18H30O6/c1-13(19)15(3)23-17(21)11-9-7-5-6-8-10-12-18(22)24-16(4)14(2)20/h15-16H,5-12H2,1-4H3
InChIKeySTLBYVLCPWJHCB-UHFFFAOYSA-N
MW342.43 g/mol
LogP3.15
Rot. Bonds13

About bis(3-oxobutan-2-yl) decanedioate

bis(3-oxobutan-2-yl) decanedioate (PubChem CID 91738909) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is bis(3-oxobutan-2-yl) decanedioate.

Molecular Properties

Compound Namebis(3-oxobutan-2-yl) decanedioate
PubChem CID91738909
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Namebis(3-oxobutan-2-yl) decanedioate
SMILESCC(=O)C(C)OC(=O)CCCCCCCCC(=O)OC(C)C(C)=O
InChIInChI=1S/C18H30O6/c1-13(19)15(3)23-17(21)11-9-7-5-6-8-10-12-18(22)24-16(4)14(2)20/h15-16H,5-12H2,1-4H3
InChIKeySTLBYVLCPWJHCB-UHFFFAOYSA-N
XLogP3.15
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(12-chlorododecanoyloxy)propanoic acid
CID 156644042
bis(1-methoxycarbonyloxyethyl) nonanedioate
CID 91318095
Sodium stearoyllactate
CID 87913841
bis-(1-Carboxyethyl stearate)magnesium
CID 118856435
CID 172683559
CID 172683559
dibutan-2-yl octanedioate
CID 593779
1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate
CID 92532862
(1-decanoyloxy-2-oxopropyl) decanoate
CID 87879463
[1-(2-aminoethoxy)-1-oxopropan-2-yl] heptanoate;hydroiodide
CID 138401878
(1-butoxy-1-oxopropan-2-yl) tetradecanoate
CID 91553783
propan-2-yl undecanoate
CID 3016538
bis(1-oxo-1-propan-2-yloxypropan-2-yl) pentanedioate
CID 162038797

Frequently Asked Questions

What is the IUPAC name of bis(3-oxobutan-2-yl) decanedioate?
The IUPAC name of bis(3-oxobutan-2-yl) decanedioate (CID 91738909) is bis(3-oxobutan-2-yl) decanedioate.
What is the SMILES notation for bis(3-oxobutan-2-yl) decanedioate?
The canonical SMILES for bis(3-oxobutan-2-yl) decanedioate is CC(=O)C(C)OC(=O)CCCCCCCCC(=O)OC(C)C(C)=O.
What is the InChIKey of bis(3-oxobutan-2-yl) decanedioate?
The InChIKey is STLBYVLCPWJHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O6/c1-13(19)15(3)23-17(21)11-9-7-5-6-8-10-12-18(22)24-16(4)14(2)20/h15-16H,5-12H2,1-4H3.
What are the key properties of bis(3-oxobutan-2-yl) decanedioate?
bis(3-oxobutan-2-yl) decanedioate has a molecular weight of 342.43 g/mol, XLogP of 3.15, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-oxobutan-2-yl) decanedioate is sourced from PubChem (CID 91738909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).