3-(2,2-dimethyl-4,8-dioxononoxy)butanoic acid;ethane;samarium

C21H43O5Sm- — CID 177180338

IUPAC3-(2,2-dimethyl-4,8-dioxononoxy)butanoic acid;ethane;samarium
SMILESCC.CC.CC.CC(=O)CCCC(=O)CC(C)(C)CO[C-](C)CC(=O)O.[Sm]
InChIInChI=1S/C15H25O5.3C2H6.Sm/c1-11(16)6-5-7-13(17)9-15(3,4)10-20-12(2)8-14(18)19;3*1-2;/h5-10H2,1-4H3,(H,18,19);3*1-2H3;/q-1;;;;
InChIKeyBHBGCRFEHYOFHZ-UHFFFAOYSA-N
MW525.93 g/mol
LogP5.85
Rot. Bonds11

About 3-(2,2-dimethyl-4,8-dioxononoxy)butanoic acid;ethane;samarium

3-(2,2-dimethyl-4,8-dioxononoxy)butanoic acid;ethane;samarium (PubChem CID 177180338) has the molecular formula C21H43O5Sm- and a molecular weight of 525.93 g/mol. Its IUPAC name is 3-(2,2-dimethyl-4,8-dioxononoxy)butanoic acid;ethane;samarium.

Molecular Properties

Compound Name3-(2,2-dimethyl-4,8-dioxononoxy)butanoic acid;ethane;samarium
PubChem CID177180338
Molecular FormulaC21H43O5Sm-
Molecular Weight525.93 g/mol
Exact Mass527.23
IUPAC Name3-(2,2-dimethyl-4,8-dioxononoxy)butanoic acid;ethane;samarium
SMILESCC.CC.CC.CC(=O)CCCC(=O)CC(C)(C)CO[C-](C)CC(=O)O.[Sm]
InChIInChI=1S/C15H25O5.3C2H6.Sm/c1-11(16)6-5-7-13(17)9-15(3,4)10-20-12(2)8-14(18)19;3*1-2;/h5-10H2,1-4H3,(H,18,19);3*1-2H3;/q-1;;;;
InChIKeyBHBGCRFEHYOFHZ-UHFFFAOYSA-N
XLogP5.85
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.93
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Hexadecanoic acid der (FR. lavandula) A
CID 342514
Methyl 13,13-dimethyl-10-hydroxy-12-keto tetradecanoate
CID 129725973
Hydroxy-2,2,14,14 tetramethylpentadecanedioic acid
CID 129892168
2,2-Bis(7-ethoxy-6,6-dimethyl-7-oxoheptyl)propanedioic acid
CID 162400182
(3R)-3-acetyloxy-16-methylheptadecanoic acid
CID 163014847
Diethyl 2-butyl-2-heptanoylmalonate
CID 292527
[(2S)-2-(hydroxymethyl)-4-oxotridecyl] decanoate
CID 71684446
cis-(4R,14S)-4-hydroxy-3,3,14-trimethyl-oxacyclotetradecan-2-one
CID 10378456
trans-(4S,14S)-4-hydroxy-3,3,14-trimethyl-oxacyclotetradecan-2-one
CID 10468373
Ethyl 12-hydroxy-2,2,11,11-tetramethyl-7-oxo-dodecanoate
CID 11243945

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-4,8-dioxononoxy)butanoic acid;ethane;samarium?
The IUPAC name of 3-(2,2-dimethyl-4,8-dioxononoxy)butanoic acid;ethane;samarium (CID 177180338) is 3-(2,2-dimethyl-4,8-dioxononoxy)butanoic acid;ethane;samarium.
What is the SMILES notation for 3-(2,2-dimethyl-4,8-dioxononoxy)butanoic acid;ethane;samarium?
The canonical SMILES for 3-(2,2-dimethyl-4,8-dioxononoxy)butanoic acid;ethane;samarium is CC.CC.CC.CC(=O)CCCC(=O)CC(C)(C)CO[C-](C)CC(=O)O.[Sm].
What is the InChIKey of 3-(2,2-dimethyl-4,8-dioxononoxy)butanoic acid;ethane;samarium?
The InChIKey is BHBGCRFEHYOFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25O5.3C2H6.Sm/c1-11(16)6-5-7-13(17)9-15(3,4)10-20-12(2)8-14(18)19;3*1-2;/h5-10H2,1-4H3,(H,18,19);3*1-2H3;/q-1;;;;.
What are the key properties of 3-(2,2-dimethyl-4,8-dioxononoxy)butanoic acid;ethane;samarium?
3-(2,2-dimethyl-4,8-dioxononoxy)butanoic acid;ethane;samarium has a molecular weight of 525.93 g/mol, XLogP of 5.85, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-4,8-dioxononoxy)butanoic acid;ethane;samarium is sourced from PubChem (CID 177180338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).