2-[1-[1-(2-ethylhexoxy)propan-2-yloxy]propan-2-yloxycarbonylamino]ethyl 2,2-dimethylbutanoate

C23H45NO6 — CID 121473987

IUPAC2-[1-[1-(2-ethylhexoxy)propan-2-yloxy]propan-2-yloxycarbonylamino]ethyl 2,2-dimethylbutanoate
SMILESCCCCC(CC)COCC(C)OCC(C)OC(=O)NCCOC(=O)C(C)(C)CC
InChIInChI=1S/C23H45NO6/c1-8-11-12-20(9-2)17-27-15-18(4)29-16-19(5)30-22(26)24-13-14-28-21(25)23(6,7)10-3/h18-20H,8-17H2,1-7H3,(H,24,26)
InChIKeyNMBQHCHHOZVEHV-UHFFFAOYSA-N
MW431.61 g/mol
LogP4.72
Rot. Bonds17

About 2-[1-[1-(2-ethylhexoxy)propan-2-yloxy]propan-2-yloxycarbonylamino]ethyl 2,2-dimethylbutanoate

2-[1-[1-(2-ethylhexoxy)propan-2-yloxy]propan-2-yloxycarbonylamino]ethyl 2,2-dimethylbutanoate (PubChem CID 121473987) has the molecular formula C23H45NO6 and a molecular weight of 431.61 g/mol. Its IUPAC name is 2-[1-[1-(2-ethylhexoxy)propan-2-yloxy]propan-2-yloxycarbonylamino]ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[1-[1-(2-ethylhexoxy)propan-2-yloxy]propan-2-yloxycarbonylamino]ethyl 2,2-dimethylbutanoate
PubChem CID121473987
Molecular FormulaC23H45NO6
Molecular Weight431.61 g/mol
Exact Mass431.32
IUPAC Name2-[1-[1-(2-ethylhexoxy)propan-2-yloxy]propan-2-yloxycarbonylamino]ethyl 2,2-dimethylbutanoate
SMILESCCCCC(CC)COCC(C)OCC(C)OC(=O)NCCOC(=O)C(C)(C)CC
InChIInChI=1S/C23H45NO6/c1-8-11-12-20(9-2)17-27-15-18(4)29-16-19(5)30-22(26)24-13-14-28-21(25)23(6,7)10-3/h18-20H,8-17H2,1-7H3,(H,24,26)
InChIKeyNMBQHCHHOZVEHV-UHFFFAOYSA-N
XLogP4.72
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.61
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[1-[1-(2-ethylhexoxy)propan-2-yloxy]propan-2-yloxycarbonylamino]ethyl 2,2-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

carbon dioxide;2-(2,2-dimethylbutanoyloxy)ethyl benzoate;tris(4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]benzoic acid);2-[1-(2-ethylhexoxy)propan-2-yloxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-[2-(2-ethylhexoxy)propoxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-hydroxypropyl 2,2-dimethylbutanoate;2-methoxypropyl 2,2-dimethylbutanoate
CID 162266599
2,2-dimethylbutanoic acid;[6-[6-[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 158147330
2-[1-[2-[2-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]propoxy]propoxy]propan-2-yloxycarbonylamino]ethyl prop-2-enoate
CID 153411308
2-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]propoxy]ethyl 2,2-dimethylbutanoate
CID 170541221
1-(2-ethylhexoxy)propan-2-yl 2-(2-hydroxyethoxy)propyl carbonate
CID 177094279
2-[(2,4-dimethyl-3-propan-2-ylpentan-3-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate
CID 160743498
2-ethylhexyl N-(2-methoxyethyl)carbamate
CID 18954420
decakis[2-[[6-(2-ethylhexoxy)-6-oxohexoxy]carbonylamino]ethyl] 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid
CID 159184921
2-ethylhexyl 2,2-dimethylbutanoate;nonan-3-yl 2,2-dimethylbutanoate
CID 90910622
2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 123950168
2-(carbamoylamino)ethyl 2,2-dimethylbutanoate
CID 153178486
2-ethylhexyl 2,2,4,4-tetramethylpentanoate
CID 88906717

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(2-ethylhexoxy)propan-2-yloxy]propan-2-yloxycarbonylamino]ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-[1-[1-(2-ethylhexoxy)propan-2-yloxy]propan-2-yloxycarbonylamino]ethyl 2,2-dimethylbutanoate (CID 121473987) is 2-[1-[1-(2-ethylhexoxy)propan-2-yloxy]propan-2-yloxycarbonylamino]ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[1-[1-(2-ethylhexoxy)propan-2-yloxy]propan-2-yloxycarbonylamino]ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[1-[1-(2-ethylhexoxy)propan-2-yloxy]propan-2-yloxycarbonylamino]ethyl 2,2-dimethylbutanoate is CCCCC(CC)COCC(C)OCC(C)OC(=O)NCCOC(=O)C(C)(C)CC.
What is the InChIKey of 2-[1-[1-(2-ethylhexoxy)propan-2-yloxy]propan-2-yloxycarbonylamino]ethyl 2,2-dimethylbutanoate?
The InChIKey is NMBQHCHHOZVEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45NO6/c1-8-11-12-20(9-2)17-27-15-18(4)29-16-19(5)30-22(26)24-13-14-28-21(25)23(6,7)10-3/h18-20H,8-17H2,1-7H3,(H,24,26).
What are the key properties of 2-[1-[1-(2-ethylhexoxy)propan-2-yloxy]propan-2-yloxycarbonylamino]ethyl 2,2-dimethylbutanoate?
2-[1-[1-(2-ethylhexoxy)propan-2-yloxy]propan-2-yloxycarbonylamino]ethyl 2,2-dimethylbutanoate has a molecular weight of 431.61 g/mol, XLogP of 4.72, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(2-ethylhexoxy)propan-2-yloxy]propan-2-yloxycarbonylamino]ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 121473987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).