sodium;2-hydroxy-3-(7-methyloctyl)benzoate;hydrate

C16H25NaO4 — CID 139803371

IUPACsodium;2-hydroxy-3-(7-methyloctyl)benzoate;hydrate
SMILESCC(C)CCCCCCc1cccc(C(=O)[O-])c1O.O.[Na+]
InChIInChI=1S/C16H24O3.Na.H2O/c1-12(2)8-5-3-4-6-9-13-10-7-11-14(15(13)17)16(18)19;;/h7,10-12,17H,3-6,8-9H2,1-2H3,(H,18,19);;1H2/q;+1;/p-1
InChIKeyNXEMYPRFVHEWTQ-UHFFFAOYSA-M
MW304.36 g/mol
LogP-0.92
Rot. Bonds8

About sodium;2-hydroxy-3-(7-methyloctyl)benzoate;hydrate

sodium;2-hydroxy-3-(7-methyloctyl)benzoate;hydrate (PubChem CID 139803371) has the molecular formula C16H25NaO4 and a molecular weight of 304.36 g/mol. Its IUPAC name is sodium;2-hydroxy-3-(7-methyloctyl)benzoate;hydrate.

Molecular Properties

Compound Namesodium;2-hydroxy-3-(7-methyloctyl)benzoate;hydrate
PubChem CID139803371
Molecular FormulaC16H25NaO4
Molecular Weight304.36 g/mol
Exact Mass304.17
IUPAC Namesodium;2-hydroxy-3-(7-methyloctyl)benzoate;hydrate
SMILESCC(C)CCCCCCc1cccc(C(=O)[O-])c1O.O.[Na+]
InChIInChI=1S/C16H24O3.Na.H2O/c1-12(2)8-5-3-4-6-9-13-10-7-11-14(15(13)17)16(18)19;;/h7,10-12,17H,3-6,8-9H2,1-2H3,(H,18,19);;1H2/q;+1;/p-1
InChIKeyNXEMYPRFVHEWTQ-UHFFFAOYSA-M
XLogP-0.92
TPSA91.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-methylhexyl)phthalate
CID 57355873
2,6-bis(6-methylheptyl)phenol
CID 14252215
zinc bis(2-carboxy-6-(8-methylnonyl)phenolate)
CID 67892573
2-(6-methylheptyl)benzoic acid
CID 23133407
3-(11-methyldodecyl)phthalic acid
CID 69475876
2-(5-methylhexyl)benzoic acid
CID 122392323
2-[5-(2-carboxylatophenyl)pentyl]benzoate
CID 71439471
zinc bis(2-heptylbenzoate)
CID 101299904
disodium;3-hexadecylphthalate
CID 70534514
disodium;3-octylphthalate
CID 101286982
calcium;2-hydroxy-3-nonylbenzoic acid;3-nonyl-2-oxidobenzoate
CID 101311166
3-heptyl-2-hydroxybenzoic acid
CID 67845198

Frequently Asked Questions

What is the IUPAC name of sodium;2-hydroxy-3-(7-methyloctyl)benzoate;hydrate?
The IUPAC name of sodium;2-hydroxy-3-(7-methyloctyl)benzoate;hydrate (CID 139803371) is sodium;2-hydroxy-3-(7-methyloctyl)benzoate;hydrate.
What is the SMILES notation for sodium;2-hydroxy-3-(7-methyloctyl)benzoate;hydrate?
The canonical SMILES for sodium;2-hydroxy-3-(7-methyloctyl)benzoate;hydrate is CC(C)CCCCCCc1cccc(C(=O)[O-])c1O.O.[Na+].
What is the InChIKey of sodium;2-hydroxy-3-(7-methyloctyl)benzoate;hydrate?
The InChIKey is NXEMYPRFVHEWTQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H24O3.Na.H2O/c1-12(2)8-5-3-4-6-9-13-10-7-11-14(15(13)17)16(18)19;;/h7,10-12,17H,3-6,8-9H2,1-2H3,(H,18,19);;1H2/q;+1;/p-1.
What are the key properties of sodium;2-hydroxy-3-(7-methyloctyl)benzoate;hydrate?
sodium;2-hydroxy-3-(7-methyloctyl)benzoate;hydrate has a molecular weight of 304.36 g/mol, XLogP of -0.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-hydroxy-3-(7-methyloctyl)benzoate;hydrate is sourced from PubChem (CID 139803371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).