CID 66648501

C12H18Na2O4 — CID 66648501

IUPAC—
SMILESCC(C)C(C(=O)O)=C(C(=O)O)C1CCCC1.[Na].[Na]
InChIInChI=1S/C12H18O4.2Na/c1-7(2)9(11(13)14)10(12(15)16)8-5-3-4-6-8;;/h7-8H,3-6H2,1-2H3,(H,13,14)(H,15,16);;
InChIKeyXNJJCWUZZPIVLH-UHFFFAOYSA-N
MW272.25 g/mol
LogP1.54
Rot. Bonds4

About CID 66648501

CID 66648501 (PubChem CID 66648501) has the molecular formula C12H18Na2O4 and a molecular weight of 272.25 g/mol.

Molecular Properties

Compound NameCID 66648501
PubChem CID66648501
Molecular FormulaC12H18Na2O4
Molecular Weight272.25 g/mol
Exact Mass272.10
IUPAC Name—
SMILESCC(C)C(C(=O)O)=C(C(=O)O)C1CCCC1.[Na].[Na]
InChIInChI=1S/C12H18O4.2Na/c1-7(2)9(11(13)14)10(12(15)16)8-5-3-4-6-8;;/h7-8H,3-6H2,1-2H3,(H,13,14)(H,15,16);;
InChIKeyXNJJCWUZZPIVLH-UHFFFAOYSA-N
XLogP1.54
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze CID 66648501 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 66648635
CID 66648635
2,3,3-tri(cyclodecyl)prop-2-enoic acid
CID 19602211
2-[4-bis(trimethylsilyloxy)silyloxysilyl-4-methylpentan-2-yl]-3-cyclohexylbut-2-enedioic acid
CID 154372057
(E)-2,3-dicyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
CID 67912160
2,3-bis(1-cyclohexylethyl)but-2-enedioic acid
CID 67547723
2-cyclododecyl-3-[tri(cyclododecyl)methyl]but-2-enedioic acid
CID 69460941
2-cyclodecyl-3-[tri(cyclodecyl)methyl]but-2-enedioic acid
CID 67067145
4-amino-3-cyclohexyl-2-methyl-4-oxobut-2-enoic acid
CID 67832855
1-aminoethanol;cyclohexanecarboxylic acid
CID 173051544
cyclopentanecarboxylic acid
CID 18840
cyclohexane-1,4-dicarboxylic acid;propan-2-yl 2-cyclohexylprop-2-enoate
CID 174485136
2-cyclohexyl-3-pentylbut-2-enedioic acid
CID 123802855

Frequently Asked Questions

What is the IUPAC name of CID 66648501?
The IUPAC name of CID 66648501 (CID 66648501) is not available.
What is the SMILES notation for CID 66648501?
The canonical SMILES for CID 66648501 is CC(C)C(C(=O)O)=C(C(=O)O)C1CCCC1.[Na].[Na].
What is the InChIKey of CID 66648501?
The InChIKey is XNJJCWUZZPIVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4.2Na/c1-7(2)9(11(13)14)10(12(15)16)8-5-3-4-6-8;;/h7-8H,3-6H2,1-2H3,(H,13,14)(H,15,16);;.
What are the key properties of CID 66648501?
CID 66648501 has a molecular weight of 272.25 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66648501 is sourced from PubChem (CID 66648501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).