CID 131872623

C18H34Na2O14 — CID 131872623

IUPAC—
SMILESO.O.O=C(O)CCCCC(=O)O.O=C(O)CCCCC(=O)O.O=C(O)CCCCC(=O)O.[Na].[Na]
InChIInChI=1S/3C6H10O4.2Na.2H2O/c3*7-5(8)3-1-2-4-6(9)10;;;;/h3*1-4H2,(H,7,8)(H,9,10);;;2*1H2
InChIKeyYPTQDGXFUYGMHK-UHFFFAOYSA-N
MW520.44 g/mol
LogP-0.26
Rot. Bonds15

About CID 131872623

CID 131872623 (PubChem CID 131872623) has the molecular formula C18H34Na2O14 and a molecular weight of 520.44 g/mol.

Molecular Properties

Compound NameCID 131872623
PubChem CID131872623
Molecular FormulaC18H34Na2O14
Molecular Weight520.44 g/mol
Exact Mass520.17
IUPAC Name—
SMILESO.O.O=C(O)CCCCC(=O)O.O=C(O)CCCCC(=O)O.O=C(O)CCCCC(=O)O.[Na].[Na]
InChIInChI=1S/3C6H10O4.2Na.2H2O/c3*7-5(8)3-1-2-4-6(9)10;;;;/h3*1-4H2,(H,7,8)(H,9,10);;;2*1H2
InChIKeyYPTQDGXFUYGMHK-UHFFFAOYSA-N
XLogP-0.26
TPSA286.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.44
LogP ≤ 5-0.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 87932920
CID 87932920
azane;decanedioic acid;tetrahydrate
CID 175249510
CID 176507879
CID 176507879
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tridecanedioic acid;undecanedioic acid
CID 158333715
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
azane;hexanedioic acid
CID 14323449
triacontanedioic acid
CID 5322010
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965

Frequently Asked Questions

What is the IUPAC name of CID 131872623?
The IUPAC name of CID 131872623 (CID 131872623) is not available.
What is the SMILES notation for CID 131872623?
The canonical SMILES for CID 131872623 is O.O.O=C(O)CCCCC(=O)O.O=C(O)CCCCC(=O)O.O=C(O)CCCCC(=O)O.[Na].[Na].
What is the InChIKey of CID 131872623?
The InChIKey is YPTQDGXFUYGMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H10O4.2Na.2H2O/c3*7-5(8)3-1-2-4-6(9)10;;;;/h3*1-4H2,(H,7,8)(H,9,10);;;2*1H2.
What are the key properties of CID 131872623?
CID 131872623 has a molecular weight of 520.44 g/mol, XLogP of -0.26, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131872623 is sourced from PubChem (CID 131872623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).