2-[(3-hydroxy-3-methylnonyl)amino]octanedioic acid

C18H35NO5 — CID 20563098

IUPAC2-[(3-hydroxy-3-methylnonyl)amino]octanedioic acid
SMILESCCCCCCC(C)(O)CCNC(CCCCCC(=O)O)C(=O)O
InChIInChI=1S/C18H35NO5/c1-3-4-5-9-12-18(2,24)13-14-19-15(17(22)23)10-7-6-8-11-16(20)21/h15,19,24H,3-14H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyZONFJWUDYVDPPT-UHFFFAOYSA-N
MW345.48 g/mol
LogP3.18
Rot. Bonds16

About 2-[(3-hydroxy-3-methylnonyl)amino]octanedioic acid

2-[(3-hydroxy-3-methylnonyl)amino]octanedioic acid (PubChem CID 20563098) has the molecular formula C18H35NO5 and a molecular weight of 345.48 g/mol. Its IUPAC name is 2-[(3-hydroxy-3-methylnonyl)amino]octanedioic acid.

Molecular Properties

Compound Name2-[(3-hydroxy-3-methylnonyl)amino]octanedioic acid
PubChem CID20563098
Molecular FormulaC18H35NO5
Molecular Weight345.48 g/mol
Exact Mass345.25
IUPAC Name2-[(3-hydroxy-3-methylnonyl)amino]octanedioic acid
SMILESCCCCCCC(C)(O)CCNC(CCCCCC(=O)O)C(=O)O
InChIInChI=1S/C18H35NO5/c1-3-4-5-9-12-18(2,24)13-14-19-15(17(22)23)10-7-6-8-11-16(20)21/h15,19,24H,3-14H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyZONFJWUDYVDPPT-UHFFFAOYSA-N
XLogP3.18
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 53.18
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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Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-3-methylnonyl)amino]octanedioic acid?
The IUPAC name of 2-[(3-hydroxy-3-methylnonyl)amino]octanedioic acid (CID 20563098) is 2-[(3-hydroxy-3-methylnonyl)amino]octanedioic acid.
What is the SMILES notation for 2-[(3-hydroxy-3-methylnonyl)amino]octanedioic acid?
The canonical SMILES for 2-[(3-hydroxy-3-methylnonyl)amino]octanedioic acid is CCCCCCC(C)(O)CCNC(CCCCCC(=O)O)C(=O)O.
What is the InChIKey of 2-[(3-hydroxy-3-methylnonyl)amino]octanedioic acid?
The InChIKey is ZONFJWUDYVDPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO5/c1-3-4-5-9-12-18(2,24)13-14-19-15(17(22)23)10-7-6-8-11-16(20)21/h15,19,24H,3-14H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-[(3-hydroxy-3-methylnonyl)amino]octanedioic acid?
2-[(3-hydroxy-3-methylnonyl)amino]octanedioic acid has a molecular weight of 345.48 g/mol, XLogP of 3.18, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-3-methylnonyl)amino]octanedioic acid is sourced from PubChem (CID 20563098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).