4-(1-carboxyoctoxycarbonylamino)-2-hydroxybenzoic acid

C17H23NO7 — CID 139679987

IUPAC4-(1-carboxyoctoxycarbonylamino)-2-hydroxybenzoic acid
SMILESCCCCCCCC(OC(=O)Nc1ccc(C(=O)O)c(O)c1)C(=O)O
InChIInChI=1S/C17H23NO7/c1-2-3-4-5-6-7-14(16(22)23)25-17(24)18-11-8-9-12(15(20)21)13(19)10-11/h8-10,14,19H,2-7H2,1H3,(H,18,24)(H,20,21)(H,22,23)
InChIKeyQJCQSKSFMLFKIG-UHFFFAOYSA-N
MW353.37 g/mol
LogP3.45
Rot. Bonds10

About 4-(1-carboxyoctoxycarbonylamino)-2-hydroxybenzoic acid

4-(1-carboxyoctoxycarbonylamino)-2-hydroxybenzoic acid (PubChem CID 139679987) has the molecular formula C17H23NO7 and a molecular weight of 353.37 g/mol. Its IUPAC name is 4-(1-carboxyoctoxycarbonylamino)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-(1-carboxyoctoxycarbonylamino)-2-hydroxybenzoic acid
PubChem CID139679987
Molecular FormulaC17H23NO7
Molecular Weight353.37 g/mol
Exact Mass353.15
IUPAC Name4-(1-carboxyoctoxycarbonylamino)-2-hydroxybenzoic acid
SMILESCCCCCCCC(OC(=O)Nc1ccc(C(=O)O)c(O)c1)C(=O)O
InChIInChI=1S/C17H23NO7/c1-2-3-4-5-6-7-14(16(22)23)25-17(24)18-11-8-9-12(15(20)21)13(19)10-11/h8-10,14,19H,2-7H2,1H3,(H,18,24)(H,20,21)(H,22,23)
InChIKeyQJCQSKSFMLFKIG-UHFFFAOYSA-N
XLogP3.45
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2S)-2-aminohexanoyl]amino]-2-hydroxybenzoic acid
CID 107144725
4-(dodecylamino)-2-hydroxybenzoic acid
CID 150878020
2-hydroxy-4-(undec-2-enoylamino)benzoic acid
CID 75231522
4-(dodecylcarbamothioylamino)-2-hydroxybenzoic acid
CID 139668363
5-(dodecoxycarbonylamino)-2-hydroxybenzoic acid
CID 19000995
2-hydroxy-4-(pentan-2-ylcarbamoylamino)benzoic acid
CID 61183092
sodium 2-hydroxy-4-(octoxycarbonylamino)benzoate
CID 139688580
4-(butylamino)-2-hydroxybenzoic acid;sulfuric acid
CID 68720617
2-acetyloxyhexadecanoic acid
CID 15599534
(2S)-2-acetyloxydodecanoic acid
CID 90302969
4-(2,2-dimethylbutanoylamino)-2-hydroxybenzoic acid
CID 55102860
2-hydroxy-4-[(5-pentylpyridine-2-carbonyl)amino]benzoic acid;hydrochloride
CID 172618946

Frequently Asked Questions

What is the IUPAC name of 4-(1-carboxyoctoxycarbonylamino)-2-hydroxybenzoic acid?
The IUPAC name of 4-(1-carboxyoctoxycarbonylamino)-2-hydroxybenzoic acid (CID 139679987) is 4-(1-carboxyoctoxycarbonylamino)-2-hydroxybenzoic acid.
What is the SMILES notation for 4-(1-carboxyoctoxycarbonylamino)-2-hydroxybenzoic acid?
The canonical SMILES for 4-(1-carboxyoctoxycarbonylamino)-2-hydroxybenzoic acid is CCCCCCCC(OC(=O)Nc1ccc(C(=O)O)c(O)c1)C(=O)O.
What is the InChIKey of 4-(1-carboxyoctoxycarbonylamino)-2-hydroxybenzoic acid?
The InChIKey is QJCQSKSFMLFKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO7/c1-2-3-4-5-6-7-14(16(22)23)25-17(24)18-11-8-9-12(15(20)21)13(19)10-11/h8-10,14,19H,2-7H2,1H3,(H,18,24)(H,20,21)(H,22,23).
What are the key properties of 4-(1-carboxyoctoxycarbonylamino)-2-hydroxybenzoic acid?
4-(1-carboxyoctoxycarbonylamino)-2-hydroxybenzoic acid has a molecular weight of 353.37 g/mol, XLogP of 3.45, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-carboxyoctoxycarbonylamino)-2-hydroxybenzoic acid is sourced from PubChem (CID 139679987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).