2-(3-hydroxyoctylamino)nonanedioic acid

C17H33NO5 — CID 88722519

IUPAC2-(3-hydroxyoctylamino)nonanedioic acid
SMILESCCCCCC(O)CCNC(CCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C17H33NO5/c1-2-3-6-9-14(19)12-13-18-15(17(22)23)10-7-4-5-8-11-16(20)21/h14-15,18-19H,2-13H2,1H3,(H,20,21)(H,22,23)
InChIKeyCOUDXBZTABJJEK-UHFFFAOYSA-N
MW331.45 g/mol
LogP2.79
Rot. Bonds16

About 2-(3-hydroxyoctylamino)nonanedioic acid

2-(3-hydroxyoctylamino)nonanedioic acid (PubChem CID 88722519) has the molecular formula C17H33NO5 and a molecular weight of 331.45 g/mol. Its IUPAC name is 2-(3-hydroxyoctylamino)nonanedioic acid.

Molecular Properties

Compound Name2-(3-hydroxyoctylamino)nonanedioic acid
PubChem CID88722519
Molecular FormulaC17H33NO5
Molecular Weight331.45 g/mol
Exact Mass331.24
IUPAC Name2-(3-hydroxyoctylamino)nonanedioic acid
SMILESCCCCCC(O)CCNC(CCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C17H33NO5/c1-2-3-6-9-14(19)12-13-18-15(17(22)23)10-7-4-5-8-11-16(20)21/h14-15,18-19H,2-13H2,1H3,(H,20,21)(H,22,23)
InChIKeyCOUDXBZTABJJEK-UHFFFAOYSA-N
XLogP2.79
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(6-carboxyhexylamino)decanoic acid
CID 124673847
(2S)-4-hydroxy-2-(3-hydroxydodecylamino)butanoic acid
CID 175590660
21-hydroxyheptacosanoic acid
CID 169277079
(9R)-9-hydroxytetradecanoic acid
CID 22822871
14-hydroxypentacosanoic acid
CID 169276940
12-hydroxyheptadecanoic acid
CID 15110021
9-hydroxytriacontanoic acid
CID 169277258
hexadecan-7-ol;octadecanoic acid
CID 174589795
9-hydroxyheptadecanoic acid
CID 86012010
11-hydroxydocosanoic acid
CID 86066603
(8S)-8-hydroxytetradecanoic acid
CID 123133458
(7S)-7-hydroxyoctadecanoic acid
CID 162672751

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyoctylamino)nonanedioic acid?
The IUPAC name of 2-(3-hydroxyoctylamino)nonanedioic acid (CID 88722519) is 2-(3-hydroxyoctylamino)nonanedioic acid.
What is the SMILES notation for 2-(3-hydroxyoctylamino)nonanedioic acid?
The canonical SMILES for 2-(3-hydroxyoctylamino)nonanedioic acid is CCCCCC(O)CCNC(CCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 2-(3-hydroxyoctylamino)nonanedioic acid?
The InChIKey is COUDXBZTABJJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO5/c1-2-3-6-9-14(19)12-13-18-15(17(22)23)10-7-4-5-8-11-16(20)21/h14-15,18-19H,2-13H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-(3-hydroxyoctylamino)nonanedioic acid?
2-(3-hydroxyoctylamino)nonanedioic acid has a molecular weight of 331.45 g/mol, XLogP of 2.79, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyoctylamino)nonanedioic acid is sourced from PubChem (CID 88722519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).