2-(dodecylamino)oxycarbonylbenzoic acid

C20H31NO4 — CID 139651025

IUPAC2-(dodecylamino)oxycarbonylbenzoic acid
SMILESCCCCCCCCCCCCNOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C20H31NO4/c1-2-3-4-5-6-7-8-9-10-13-16-21-25-20(24)18-15-12-11-14-17(18)19(22)23/h11-12,14-15,21H,2-10,13,16H2,1H3,(H,22,23)
InChIKeyIAVHNEVTFQCJMH-UHFFFAOYSA-N
MW349.47 g/mol
LogP4.97
Rot. Bonds14

About 2-(dodecylamino)oxycarbonylbenzoic acid

2-(dodecylamino)oxycarbonylbenzoic acid (PubChem CID 139651025) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is 2-(dodecylamino)oxycarbonylbenzoic acid.

Molecular Properties

Compound Name2-(dodecylamino)oxycarbonylbenzoic acid
PubChem CID139651025
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Name2-(dodecylamino)oxycarbonylbenzoic acid
SMILESCCCCCCCCCCCCNOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C20H31NO4/c1-2-3-4-5-6-7-8-9-10-13-16-21-25-20(24)18-15-12-11-14-17(18)19(22)23/h11-12,14-15,21H,2-10,13,16H2,1H3,(H,22,23)
InChIKeyIAVHNEVTFQCJMH-UHFFFAOYSA-N
XLogP4.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxycarbonyl]benzoic acid
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2-(2-aminoethylamino)oxycarbonylbenzoic acid;zinc
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ethene;2-octoxycarbonylbenzoic acid
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2-(tetradecylamino)benzoic acid
CID 15090293
2-(9-hexyloctadecan-9-yloxycarbonyl)benzoic acid
CID 141231360
2-tetradecan-7-yloxycarbonylbenzoic acid
CID 54069782
2-(5-butylhexadecan-5-yloxycarbonyl)benzoic acid
CID 54297089
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CID 161423500

Frequently Asked Questions

What is the IUPAC name of 2-(dodecylamino)oxycarbonylbenzoic acid?
The IUPAC name of 2-(dodecylamino)oxycarbonylbenzoic acid (CID 139651025) is 2-(dodecylamino)oxycarbonylbenzoic acid.
What is the SMILES notation for 2-(dodecylamino)oxycarbonylbenzoic acid?
The canonical SMILES for 2-(dodecylamino)oxycarbonylbenzoic acid is CCCCCCCCCCCCNOC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(dodecylamino)oxycarbonylbenzoic acid?
The InChIKey is IAVHNEVTFQCJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4/c1-2-3-4-5-6-7-8-9-10-13-16-21-25-20(24)18-15-12-11-14-17(18)19(22)23/h11-12,14-15,21H,2-10,13,16H2,1H3,(H,22,23).
What are the key properties of 2-(dodecylamino)oxycarbonylbenzoic acid?
2-(dodecylamino)oxycarbonylbenzoic acid has a molecular weight of 349.47 g/mol, XLogP of 4.97, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dodecylamino)oxycarbonylbenzoic acid is sourced from PubChem (CID 139651025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).