CID 134902505

C32H40O4Sc2 — CID 134902505

IUPAC—
SMILESCC(C)(C)C(=O)/C(O)=C(\O)C(=O)C(C)(C)C.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Sc].[Sc]
InChIInChI=1S/C12H20O4.4C5H5.2Sc/c1-11(2,3)9(15)7(13)8(14)10(16)12(4,5)6;4*1-2-4-5-3-1;;/h13-14H,1-6H3;4*1-5H;;/b8-7+;;;;;;
InChIKeyHSXLUSUNRKJOEW-FBJMTUJNSA-N
MW578.58 g/mol
LogP6.63
Rot. Bonds2

About CID 134902505

CID 134902505 (PubChem CID 134902505) has the molecular formula C32H40O4Sc2 and a molecular weight of 578.58 g/mol.

Molecular Properties

Compound NameCID 134902505
PubChem CID134902505
Molecular FormulaC32H40O4Sc2
Molecular Weight578.58 g/mol
Exact Mass578.20
IUPAC Name—
SMILESCC(C)(C)C(=O)/C(O)=C(\O)C(=O)C(C)(C)C.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Sc].[Sc]
InChIInChI=1S/C12H20O4.4C5H5.2Sc/c1-11(2,3)9(15)7(13)8(14)10(16)12(4,5)6;4*1-2-4-5-3-1;;/h13-14H,1-6H3;4*1-5H;;/b8-7+;;;;;;
InChIKeyHSXLUSUNRKJOEW-FBJMTUJNSA-N
XLogP6.63
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.58
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethylpropanoic acid
CID 87781698
1-hydroxy-3,3-dimethyl-1-sulfonylbutan-2-one
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2,2-dimethylpropanoic acid;lanthanum
CID 160817860
tetrakis(2,2-dimethylpropanoic acid);molybdenum
CID 171378141
(Z)-2-(2,2-dimethylpropanoyl)-3-hydroxy-4,4-dimethylpent-2-enenitrile
CID 15554300
3-hydroxy-5,5-dimethyl-4-oxohex-2-enoic acid
CID 142755484
2,2-dimethyl-4-sulfanylidenepentan-3-one
CID 173024568
2,2-dimethylpropanoic acid;rhenium;chloride
CID 25015528
2-bromo-2-methylpropanoic acid
CID 159388254
barium(2+);bis(2,2-dimethylpropanoate)
CID 15120173
magnesium;2,2-dimethylpropanoic acid;hydride
CID 173170298
4,4-dimethyl-1-phenylpentane-1,2,3-trione
CID 13494400

Frequently Asked Questions

What is the IUPAC name of CID 134902505?
The IUPAC name of CID 134902505 (CID 134902505) is not available.
What is the SMILES notation for CID 134902505?
The canonical SMILES for CID 134902505 is CC(C)(C)C(=O)/C(O)=C(\O)C(=O)C(C)(C)C.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Sc].[Sc].
What is the InChIKey of CID 134902505?
The InChIKey is HSXLUSUNRKJOEW-FBJMTUJNSA-N. The full InChI is InChI=1S/C12H20O4.4C5H5.2Sc/c1-11(2,3)9(15)7(13)8(14)10(16)12(4,5)6;4*1-2-4-5-3-1;;/h13-14H,1-6H3;4*1-5H;;/b8-7+;;;;;;.
What are the key properties of CID 134902505?
CID 134902505 has a molecular weight of 578.58 g/mol, XLogP of 6.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134902505 is sourced from PubChem (CID 134902505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).