sodium;5-methylpentadecane;propanedioic acid

C19H37NaO4 — CID 175329587

IUPACsodium;5-methylpentadecane;propanedioic acid
SMILESCCCCCCCCCC[C-](C)CCCC.O=C(O)CC(=O)O.[Na+]
InChIInChI=1S/C16H33.C3H4O4.Na/c1-4-6-8-9-10-11-12-13-15-16(3)14-7-5-2;4-2(5)1-3(6)7;/h4-15H2,1-3H3;1H2,(H,4,5)(H,6,7);/q-1;;+1
InChIKeyFYAKEQVBDREOMP-UHFFFAOYSA-N
MW352.49 g/mol
LogP2.85
Rot. Bonds14

About sodium;5-methylpentadecane;propanedioic acid

sodium;5-methylpentadecane;propanedioic acid (PubChem CID 175329587) has the molecular formula C19H37NaO4 and a molecular weight of 352.49 g/mol. Its IUPAC name is sodium;5-methylpentadecane;propanedioic acid.

Molecular Properties

Compound Namesodium;5-methylpentadecane;propanedioic acid
PubChem CID175329587
Molecular FormulaC19H37NaO4
Molecular Weight352.49 g/mol
Exact Mass352.26
IUPAC Namesodium;5-methylpentadecane;propanedioic acid
SMILESCCCCCCCCCC[C-](C)CCCC.O=C(O)CC(=O)O.[Na+]
InChIInChI=1S/C16H33.C3H4O4.Na/c1-4-6-8-9-10-11-12-13-15-16(3)14-7-5-2;4-2(5)1-3(6)7;/h4-15H2,1-3H3;1H2,(H,4,5)(H,6,7);/q-1;;+1
InChIKeyFYAKEQVBDREOMP-UHFFFAOYSA-N
XLogP2.85
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

lithium;5-methylheptadecane;propanedioic acid
CID 174967888
lithium;2,3-dimethyldecane;propanedioic acid
CID 174969259
sodium;dodecane;propanedioic acid
CID 174969045
octadecanoic acid;propanedioic acid
CID 159340862
decane;propanoic acid
CID 158826686
lithium;nonane;propanedioic acid
CID 174967507
CID 57488644
CID 57488644
butan-1-ol;propanedioic acid
CID 174602760
azane;dodecane;propanoic acid
CID 173003652
sodium 2-methylundecane
CID 152655175
bis(butanedioic acid);decane
CID 159628544
sodium;dodecanoic acid;hydride
CID 173060618

Frequently Asked Questions

What is the IUPAC name of sodium;5-methylpentadecane;propanedioic acid?
The IUPAC name of sodium;5-methylpentadecane;propanedioic acid (CID 175329587) is sodium;5-methylpentadecane;propanedioic acid.
What is the SMILES notation for sodium;5-methylpentadecane;propanedioic acid?
The canonical SMILES for sodium;5-methylpentadecane;propanedioic acid is CCCCCCCCCC[C-](C)CCCC.O=C(O)CC(=O)O.[Na+].
What is the InChIKey of sodium;5-methylpentadecane;propanedioic acid?
The InChIKey is FYAKEQVBDREOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33.C3H4O4.Na/c1-4-6-8-9-10-11-12-13-15-16(3)14-7-5-2;4-2(5)1-3(6)7;/h4-15H2,1-3H3;1H2,(H,4,5)(H,6,7);/q-1;;+1.
What are the key properties of sodium;5-methylpentadecane;propanedioic acid?
sodium;5-methylpentadecane;propanedioic acid has a molecular weight of 352.49 g/mol, XLogP of 2.85, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-methylpentadecane;propanedioic acid is sourced from PubChem (CID 175329587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).