CID 162317914

C12H20NaO4 — CID 162317914

IUPAC—
SMILESCCCCCCC=CC(CC(=O)O)C(=O)O.[Na]
InChIInChI=1S/C12H20O4.Na/c1-2-3-4-5-6-7-8-10(12(15)16)9-11(13)14;/h7-8,10H,2-6,9H2,1H3,(H,13,14)(H,15,16);
InChIKeyOOOGAQDBUWMTCS-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.31
Rot. Bonds9

About CID 162317914

CID 162317914 (PubChem CID 162317914) has the molecular formula C12H20NaO4 and a molecular weight of 251.28 g/mol.

Molecular Properties

Compound NameCID 162317914
PubChem CID162317914
Molecular FormulaC12H20NaO4
Molecular Weight251.28 g/mol
Exact Mass251.13
IUPAC Name—
SMILESCCCCCCC=CC(CC(=O)O)C(=O)O.[Na]
InChIInChI=1S/C12H20O4.Na/c1-2-3-4-5-6-7-8-10(12(15)16)9-11(13)14;/h7-8,10H,2-6,9H2,1H3,(H,13,14)(H,15,16);
InChIKeyOOOGAQDBUWMTCS-UHFFFAOYSA-N
XLogP2.31
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 162317914 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

2-tetradec-1-enylbutanedioic acid
CID 3018655
2-tetracos-1-enylbutanedioic acid
CID 123737122
2-[(E)-dec-1-enyl]butanedioic acid
CID 6365755
azane;2-[(E)-oct-1-enyl]butanedioic acid
CID 173422131
cerium;2-dodec-1-enylbutanedioic acid
CID 174928288
azane;2-[(E)-dodec-1-enyl]butanedioic acid
CID 173459339
sodium;2-[(E)-dodec-1-enyl]butanedioic acid;hydride
CID 173295475
ethanol;2-oct-1-enylbutanedioic acid
CID 175445551
butane-1,1-diol;2-dodec-1-enylbutanedioic acid
CID 174804232
bis(2-[bis(2-hydroxyethyl)amino]ethanol);2-[(E)-dodec-1-enyl]butanedioic acid
CID 6455059
(E)-2-(2-oxopropyl)tetradec-3-enoic acid
CID 134266543
3-sulfanylcarbonyltridec-4-enoic acid
CID 139797986

Frequently Asked Questions

What is the IUPAC name of CID 162317914?
The IUPAC name of CID 162317914 (CID 162317914) is not available.
What is the SMILES notation for CID 162317914?
The canonical SMILES for CID 162317914 is CCCCCCC=CC(CC(=O)O)C(=O)O.[Na].
What is the InChIKey of CID 162317914?
The InChIKey is OOOGAQDBUWMTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4.Na/c1-2-3-4-5-6-7-8-10(12(15)16)9-11(13)14;/h7-8,10H,2-6,9H2,1H3,(H,13,14)(H,15,16);.
What are the key properties of CID 162317914?
CID 162317914 has a molecular weight of 251.28 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162317914 is sourced from PubChem (CID 162317914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).