sodium 2-(3-hexoxy-2-hydroxypropoxy)benzoic acid

C16H24NaO5+ — CID 23618020

IUPACsodium 2-(3-hexoxy-2-hydroxypropoxy)benzoic acid
SMILESCCCCCCOCC(O)COc1ccccc1C(=O)O.[Na+]
InChIInChI=1S/C16H24O5.Na/c1-2-3-4-7-10-20-11-13(17)12-21-15-9-6-5-8-14(15)16(18)19;/h5-6,8-9,13,17H,2-4,7,10-12H2,1H3,(H,18,19);/q;+1
InChIKeyAHUAWUAHWZIPJC-UHFFFAOYSA-N
MW319.35 g/mol
LogP-0.27
Rot. Bonds11

About sodium 2-(3-hexoxy-2-hydroxypropoxy)benzoic acid

sodium 2-(3-hexoxy-2-hydroxypropoxy)benzoic acid (PubChem CID 23618020) has the molecular formula C16H24NaO5+ and a molecular weight of 319.35 g/mol. Its IUPAC name is sodium 2-(3-hexoxy-2-hydroxypropoxy)benzoic acid.

Molecular Properties

Compound Namesodium 2-(3-hexoxy-2-hydroxypropoxy)benzoic acid
PubChem CID23618020
Molecular FormulaC16H24NaO5+
Molecular Weight319.35 g/mol
Exact Mass319.15
IUPAC Namesodium 2-(3-hexoxy-2-hydroxypropoxy)benzoic acid
SMILESCCCCCCOCC(O)COc1ccccc1C(=O)O.[Na+]
InChIInChI=1S/C16H24O5.Na/c1-2-3-4-7-10-20-11-13(17)12-21-15-9-6-5-8-14(15)16(18)19;/h5-6,8-9,13,17H,2-4,7,10-12H2,1H3,(H,18,19);/q;+1
InChIKeyAHUAWUAHWZIPJC-UHFFFAOYSA-N
XLogP-0.27
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-pentoxypropoxy)benzoic acid
CID 63074508
2-nonoxybenzoic acid;zinc
CID 70396181
2-dodecoxybenzoic acid;nickel
CID 87443191
calcium;2-hexadecoxybenzoic acid;hydride
CID 173426862
2-pentoxybenzoic acid;hydrochloride
CID 70416265
1-(2-aminophenoxy)-3-hexoxypropan-2-ol
CID 62267422
2-(3-hydroxyhexadecoxy)benzoic acid
CID 139706137
1-(2-aminophenoxy)-3-pentoxypropan-2-ol
CID 62268656
2-(12-hexylsulfanyldodecoxy)benzoic acid
CID 139706112
2-butoxybenzoic acid;carbonic acid
CID 137455653
[2-(2-hydroxydodecoxy)phenyl]-phenylmethanone
CID 54446006
2-(2-pentoxybenzoyl)oxybenzoic acid
CID 54855144

Frequently Asked Questions

What is the IUPAC name of sodium 2-(3-hexoxy-2-hydroxypropoxy)benzoic acid?
The IUPAC name of sodium 2-(3-hexoxy-2-hydroxypropoxy)benzoic acid (CID 23618020) is sodium 2-(3-hexoxy-2-hydroxypropoxy)benzoic acid.
What is the SMILES notation for sodium 2-(3-hexoxy-2-hydroxypropoxy)benzoic acid?
The canonical SMILES for sodium 2-(3-hexoxy-2-hydroxypropoxy)benzoic acid is CCCCCCOCC(O)COc1ccccc1C(=O)O.[Na+].
What is the InChIKey of sodium 2-(3-hexoxy-2-hydroxypropoxy)benzoic acid?
The InChIKey is AHUAWUAHWZIPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5.Na/c1-2-3-4-7-10-20-11-13(17)12-21-15-9-6-5-8-14(15)16(18)19;/h5-6,8-9,13,17H,2-4,7,10-12H2,1H3,(H,18,19);/q;+1.
What are the key properties of sodium 2-(3-hexoxy-2-hydroxypropoxy)benzoic acid?
sodium 2-(3-hexoxy-2-hydroxypropoxy)benzoic acid has a molecular weight of 319.35 g/mol, XLogP of -0.27, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(3-hexoxy-2-hydroxypropoxy)benzoic acid is sourced from PubChem (CID 23618020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).