sodium;4-decanoyloxybenzoic acid;hydride

C17H25NaO4 — CID 173068034

IUPACsodium;4-decanoyloxybenzoic acid;hydride
SMILESCCCCCCCCCC(=O)Oc1ccc(C(=O)O)cc1.[H-].[Na+]
InChIInChI=1S/C17H24O4.Na.H/c1-2-3-4-5-6-7-8-9-16(18)21-15-12-10-14(11-13-15)17(19)20;;/h10-13H,2-9H2,1H3,(H,19,20);;/q;+1;-1
InChIKeyHMKBTVYUCSQKBF-UHFFFAOYSA-N
MW316.37 g/mol
LogP1.55
Rot. Bonds10

About sodium;4-decanoyloxybenzoic acid;hydride

sodium;4-decanoyloxybenzoic acid;hydride (PubChem CID 173068034) has the molecular formula C17H25NaO4 and a molecular weight of 316.37 g/mol. Its IUPAC name is sodium;4-decanoyloxybenzoic acid;hydride.

Molecular Properties

Compound Namesodium;4-decanoyloxybenzoic acid;hydride
PubChem CID173068034
Molecular FormulaC17H25NaO4
Molecular Weight316.37 g/mol
Exact Mass316.17
IUPAC Namesodium;4-decanoyloxybenzoic acid;hydride
SMILESCCCCCCCCCC(=O)Oc1ccc(C(=O)O)cc1.[H-].[Na+]
InChIInChI=1S/C17H24O4.Na.H/c1-2-3-4-5-6-7-8-9-16(18)21-15-12-10-14(11-13-15)17(19)20;;/h10-13H,2-9H2,1H3,(H,19,20);;/q;+1;-1
InChIKeyHMKBTVYUCSQKBF-UHFFFAOYSA-N
XLogP1.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hexanoyloxybenzoic acid;hydrochloride
CID 70518034
4-pentanoyloxybenzoic acid
CID 22756882
(4-acetylphenyl) hexanoate
CID 12627444
phenyl tridecanoate
CID 54389784
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
mercury;phenyl octadecanoate
CID 158061503
alumane;phenyl octadecanoate
CID 173442753

Frequently Asked Questions

What is the IUPAC name of sodium;4-decanoyloxybenzoic acid;hydride?
The IUPAC name of sodium;4-decanoyloxybenzoic acid;hydride (CID 173068034) is sodium;4-decanoyloxybenzoic acid;hydride.
What is the SMILES notation for sodium;4-decanoyloxybenzoic acid;hydride?
The canonical SMILES for sodium;4-decanoyloxybenzoic acid;hydride is CCCCCCCCCC(=O)Oc1ccc(C(=O)O)cc1.[H-].[Na+].
What is the InChIKey of sodium;4-decanoyloxybenzoic acid;hydride?
The InChIKey is HMKBTVYUCSQKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4.Na.H/c1-2-3-4-5-6-7-8-9-16(18)21-15-12-10-14(11-13-15)17(19)20;;/h10-13H,2-9H2,1H3,(H,19,20);;/q;+1;-1.
What are the key properties of sodium;4-decanoyloxybenzoic acid;hydride?
sodium;4-decanoyloxybenzoic acid;hydride has a molecular weight of 316.37 g/mol, XLogP of 1.55, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-decanoyloxybenzoic acid;hydride is sourced from PubChem (CID 173068034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).