2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid

C23H37NO5 — CID 134353591

IUPAC2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid
SMILESCC(C)(C)OC(=O)NCCCCCCCCCCCOc1ccccc1C(=O)O
InChIInChI=1S/C23H37NO5/c1-23(2,3)29-22(27)24-17-13-9-7-5-4-6-8-10-14-18-28-20-16-12-11-15-19(20)21(25)26/h11-12,15-16H,4-10,13-14,17-18H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyNKOLAWXWUXPDLU-UHFFFAOYSA-N
MW407.55 g/mol
LogP5.80
Rot. Bonds14

About 2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid

2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid (PubChem CID 134353591) has the molecular formula C23H37NO5 and a molecular weight of 407.55 g/mol. Its IUPAC name is 2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid.

Molecular Properties

Compound Name2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid
PubChem CID134353591
Molecular FormulaC23H37NO5
Molecular Weight407.55 g/mol
Exact Mass407.27
IUPAC Name2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid
SMILESCC(C)(C)OC(=O)NCCCCCCCCCCCOc1ccccc1C(=O)O
InChIInChI=1S/C23H37NO5/c1-23(2,3)29-22(27)24-17-13-9-7-5-4-6-8-10-14-18-28-20-16-12-11-15-19(20)21(25)26/h11-12,15-16H,4-10,13-14,17-18H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyNKOLAWXWUXPDLU-UHFFFAOYSA-N
XLogP5.80
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.55
LogP ≤ 55.80
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-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-4-octoxybenzoic acid
CID 121440206
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]terephthalic acid
CID 122438342
5-[2-(methylamino)ethylcarbamoyl]-2,4-bis[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoic acid
CID 131994884
tert-butyl N-[5-(2-amino-3-methylphenoxy)pentyl]carbamate
CID 164512412
4-(2-methoxyethoxy)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 68831637
2-[2-(tert-butylamino)ethoxy]benzoic acid
CID 103235164
tert-butyl N-[4-(3-hydroxy-2-methylsulfanylphenoxy)butyl]carbamate
CID 68839720
2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]peroxycarbonylbenzoic acid
CID 175315405
2-nonoxybenzoic acid;zinc
CID 70396181
2-dodecoxybenzoic acid;nickel
CID 87443191
tert-butyl N-[4-(2-methylsulfinyl-3-phenylmethoxyphenoxy)butyl]carbamate
CID 68839645
tert-butyl N-[4-(2-cyano-3-phenylmethoxyphenoxy)butyl]carbamate
CID 68842090

Frequently Asked Questions

What is the IUPAC name of 2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid?
The IUPAC name of 2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid (CID 134353591) is 2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid.
What is the SMILES notation for 2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid?
The canonical SMILES for 2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid is CC(C)(C)OC(=O)NCCCCCCCCCCCOc1ccccc1C(=O)O.
What is the InChIKey of 2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid?
The InChIKey is NKOLAWXWUXPDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO5/c1-23(2,3)29-22(27)24-17-13-9-7-5-4-6-8-10-14-18-28-20-16-12-11-15-19(20)21(25)26/h11-12,15-16H,4-10,13-14,17-18H2,1-3H3,(H,24,27)(H,25,26).
What are the key properties of 2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid?
2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid has a molecular weight of 407.55 g/mol, XLogP of 5.80, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid is sourced from PubChem (CID 134353591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).