CID 87932920

C12H22NaO4 — CID 87932920

IUPAC—
SMILESO=C(O)CCCCCCCCCCC(=O)O.[Na]
InChIInChI=1S/C12H22O4.Na/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16;/h1-10H2,(H,13,14)(H,15,16);
InChIKeyMAILSMABQGTQJD-UHFFFAOYSA-N
MW253.29 g/mol
LogP2.68
Rot. Bonds11

About CID 87932920

CID 87932920 (PubChem CID 87932920) has the molecular formula C12H22NaO4 and a molecular weight of 253.29 g/mol.

Molecular Properties

Compound NameCID 87932920
PubChem CID87932920
Molecular FormulaC12H22NaO4
Molecular Weight253.29 g/mol
Exact Mass253.14
IUPAC Name—
SMILESO=C(O)CCCCCCCCCCC(=O)O.[Na]
InChIInChI=1S/C12H22O4.Na/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16;/h1-10H2,(H,13,14)(H,15,16);
InChIKeyMAILSMABQGTQJD-UHFFFAOYSA-N
XLogP2.68
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 176507879
CID 176507879
tridecanedioic acid;undecanedioic acid
CID 158333715
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
triacontanedioic acid
CID 5322010
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033
butanedioic acid;decanedioic acid;hexanedioic acid;octanedioic acid
CID 157217252
octanedioic acid;zinc
CID 87285694

Frequently Asked Questions

What is the IUPAC name of CID 87932920?
The IUPAC name of CID 87932920 (CID 87932920) is not available.
What is the SMILES notation for CID 87932920?
The canonical SMILES for CID 87932920 is O=C(O)CCCCCCCCCCC(=O)O.[Na].
What is the InChIKey of CID 87932920?
The InChIKey is MAILSMABQGTQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4.Na/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16;/h1-10H2,(H,13,14)(H,15,16);.
What are the key properties of CID 87932920?
CID 87932920 has a molecular weight of 253.29 g/mol, XLogP of 2.68, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87932920 is sourced from PubChem (CID 87932920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).