2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-4-octoxybenzoic acid

C26H43NO6 — CID 121440206

IUPAC2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-4-octoxybenzoic acid
SMILESCCCCCCCCOc1ccc(C(=O)O)c(OCCCCCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H43NO6/c1-5-6-7-8-10-13-18-31-21-15-16-22(24(28)29)23(20-21)32-19-14-11-9-12-17-27-25(30)33-26(2,3)4/h15-16,20H,5-14,17-19H2,1-4H3,(H,27,30)(H,28,29)
InChIKeyIGBFLSOITMQJMW-UHFFFAOYSA-N
MW465.63 g/mol
LogP6.59
Rot. Bonds17

About 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-4-octoxybenzoic acid

2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-4-octoxybenzoic acid (PubChem CID 121440206) has the molecular formula C26H43NO6 and a molecular weight of 465.63 g/mol. Its IUPAC name is 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-4-octoxybenzoic acid.

Molecular Properties

Compound Name2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-4-octoxybenzoic acid
PubChem CID121440206
Molecular FormulaC26H43NO6
Molecular Weight465.63 g/mol
Exact Mass465.31
IUPAC Name2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-4-octoxybenzoic acid
SMILESCCCCCCCCOc1ccc(C(=O)O)c(OCCCCCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H43NO6/c1-5-6-7-8-10-13-18-31-21-15-16-22(24(28)29)23(20-21)32-19-14-11-9-12-17-27-25(30)33-26(2,3)4/h15-16,20H,5-14,17-19H2,1-4H3,(H,27,30)(H,28,29)
InChIKeyIGBFLSOITMQJMW-UHFFFAOYSA-N
XLogP6.59
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.63
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxyethoxy)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 68831637
4-decoxy-2-hexoxybenzoic acid
CID 141156533
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]terephthalic acid
CID 122438342
2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid
CID 134353591
2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 70846052
5-[2-(methylamino)ethylcarbamoyl]-2,4-bis[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoic acid
CID 131994884
2-octadecoxyterephthalic acid
CID 142668937
2-pentoxyterephthalic acid
CID 86182031
tert-butyl N-[5-[4-carbamoyl-5-hexoxy-2-[2-(methylamino)ethylcarbamoyl]phenoxy]pentyl]carbamate
CID 122425730
2-but-3-enoxy-4-octoxybenzoic acid
CID 19426217
2,5-didodecoxybenzoic acid
CID 168826367
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-4-octoxybenzoic acid?
The IUPAC name of 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-4-octoxybenzoic acid (CID 121440206) is 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-4-octoxybenzoic acid.
What is the SMILES notation for 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-4-octoxybenzoic acid?
The canonical SMILES for 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-4-octoxybenzoic acid is CCCCCCCCOc1ccc(C(=O)O)c(OCCCCCCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-4-octoxybenzoic acid?
The InChIKey is IGBFLSOITMQJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO6/c1-5-6-7-8-10-13-18-31-21-15-16-22(24(28)29)23(20-21)32-19-14-11-9-12-17-27-25(30)33-26(2,3)4/h15-16,20H,5-14,17-19H2,1-4H3,(H,27,30)(H,28,29).
What are the key properties of 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-4-octoxybenzoic acid?
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-4-octoxybenzoic acid has a molecular weight of 465.63 g/mol, XLogP of 6.59, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-4-octoxybenzoic acid is sourced from PubChem (CID 121440206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).