(3-methyl-2H-benzotriazol-1-yl) 2-[2-methyl-4-[2-methyl-4-[(3-methyl-2H-benzotriazol-1-yl)oxycarbonyloxy]butan-2-yl]oxybutan-2-yl]oxyethyl carbonate

C28H40N6O8 — CID 123773137

IUPAC(3-methyl-2H-benzotriazol-1-yl) 2-[2-methyl-4-[2-methyl-4-[(3-methyl-2H-benzotriazol-1-yl)oxycarbonyloxy]butan-2-yl]oxybutan-2-yl]oxyethyl carbonate
SMILESCN1NN(OC(=O)OCCOC(C)(C)CCOC(C)(C)CCOC(=O)ON2NN(C)c3ccccc32)c2ccccc21
InChIInChI=1S/C28H40N6O8/c1-27(2,15-17-37-25(35)41-33-23-13-9-7-11-21(23)31(5)29-33)39-18-16-28(3,4)40-20-19-38-26(36)42-34-24-14-10-8-12-22(24)32(6)30-34/h7-14,29-30H,15-20H2,1-6H3
InChIKeyXLFOPCLUBDIGGL-UHFFFAOYSA-N
MW588.66 g/mol
LogP4.25
Rot. Bonds13

About (3-methyl-2H-benzotriazol-1-yl) 2-[2-methyl-4-[2-methyl-4-[(3-methyl-2H-benzotriazol-1-yl)oxycarbonyloxy]butan-2-yl]oxybutan-2-yl]oxyethyl carbonate

(3-methyl-2H-benzotriazol-1-yl) 2-[2-methyl-4-[2-methyl-4-[(3-methyl-2H-benzotriazol-1-yl)oxycarbonyloxy]butan-2-yl]oxybutan-2-yl]oxyethyl carbonate (PubChem CID 123773137) has the molecular formula C28H40N6O8 and a molecular weight of 588.66 g/mol. Its IUPAC name is (3-methyl-2H-benzotriazol-1-yl) 2-[2-methyl-4-[2-methyl-4-[(3-methyl-2H-benzotriazol-1-yl)oxycarbonyloxy]butan-2-yl]oxybutan-2-yl]oxyethyl carbonate.

Molecular Properties

Compound Name(3-methyl-2H-benzotriazol-1-yl) 2-[2-methyl-4-[2-methyl-4-[(3-methyl-2H-benzotriazol-1-yl)oxycarbonyloxy]butan-2-yl]oxybutan-2-yl]oxyethyl carbonate
PubChem CID123773137
Molecular FormulaC28H40N6O8
Molecular Weight588.66 g/mol
Exact Mass588.29
IUPAC Name(3-methyl-2H-benzotriazol-1-yl) 2-[2-methyl-4-[2-methyl-4-[(3-methyl-2H-benzotriazol-1-yl)oxycarbonyloxy]butan-2-yl]oxybutan-2-yl]oxyethyl carbonate
SMILESCN1NN(OC(=O)OCCOC(C)(C)CCOC(C)(C)CCOC(=O)ON2NN(C)c3ccccc32)c2ccccc21
InChIInChI=1S/C28H40N6O8/c1-27(2,15-17-37-25(35)41-33-23-13-9-7-11-21(23)31(5)29-33)39-18-16-28(3,4)40-20-19-38-26(36)42-34-24-14-10-8-12-22(24)32(6)30-34/h7-14,29-30H,15-20H2,1-6H3
InChIKeyXLFOPCLUBDIGGL-UHFFFAOYSA-N
XLogP4.25
TPSA126.54 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.66
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

benzotriazol-1-yl 2-[2-methyl-4-[2-methyl-4-[(3-methyl-2H-benzotriazol-1-yl)oxycarbonyloxy]butan-2-yl]oxybutan-2-yl]oxyethyl carbonate
CID 123142820
benzotriazol-1-yl [3-methyl-3-[3-methyl-3-[2-[(3-methyl-2H-benzotriazol-1-yl)oxycarbonyloxy]ethoxy]butoxy]butyl] carbonate
CID 123864496
(2-amino-N-methylanilino) 2-[4-[4-(N,2-diaminoanilino)oxycarbonyloxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl carbonate
CID 135158809
(2-amino-N-methylanilino) 2-[4-[4-(N,2-diaminoanilino)oxycarbonyloxy-2-methylbutan-2-yl]oxybutan-2-yloxy]ethyl carbonate;ethane
CID 144283977
(2-amino-N-methylanilino) 2-[4-[4-(N,2-diaminoanilino)oxycarbonyloxy-2-methylbutan-2-yl]oxybutan-2-yloxy]ethyl carbonate
CID 144283978

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2H-benzotriazol-1-yl) 2-[2-methyl-4-[2-methyl-4-[(3-methyl-2H-benzotriazol-1-yl)oxycarbonyloxy]butan-2-yl]oxybutan-2-yl]oxyethyl carbonate?
The IUPAC name of (3-methyl-2H-benzotriazol-1-yl) 2-[2-methyl-4-[2-methyl-4-[(3-methyl-2H-benzotriazol-1-yl)oxycarbonyloxy]butan-2-yl]oxybutan-2-yl]oxyethyl carbonate (CID 123773137) is (3-methyl-2H-benzotriazol-1-yl) 2-[2-methyl-4-[2-methyl-4-[(3-methyl-2H-benzotriazol-1-yl)oxycarbonyloxy]butan-2-yl]oxybutan-2-yl]oxyethyl carbonate.
What is the SMILES notation for (3-methyl-2H-benzotriazol-1-yl) 2-[2-methyl-4-[2-methyl-4-[(3-methyl-2H-benzotriazol-1-yl)oxycarbonyloxy]butan-2-yl]oxybutan-2-yl]oxyethyl carbonate?
The canonical SMILES for (3-methyl-2H-benzotriazol-1-yl) 2-[2-methyl-4-[2-methyl-4-[(3-methyl-2H-benzotriazol-1-yl)oxycarbonyloxy]butan-2-yl]oxybutan-2-yl]oxyethyl carbonate is CN1NN(OC(=O)OCCOC(C)(C)CCOC(C)(C)CCOC(=O)ON2NN(C)c3ccccc32)c2ccccc21.
What is the InChIKey of (3-methyl-2H-benzotriazol-1-yl) 2-[2-methyl-4-[2-methyl-4-[(3-methyl-2H-benzotriazol-1-yl)oxycarbonyloxy]butan-2-yl]oxybutan-2-yl]oxyethyl carbonate?
The InChIKey is XLFOPCLUBDIGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O8/c1-27(2,15-17-37-25(35)41-33-23-13-9-7-11-21(23)31(5)29-33)39-18-16-28(3,4)40-20-19-38-26(36)42-34-24-14-10-8-12-22(24)32(6)30-34/h7-14,29-30H,15-20H2,1-6H3.
What are the key properties of (3-methyl-2H-benzotriazol-1-yl) 2-[2-methyl-4-[2-methyl-4-[(3-methyl-2H-benzotriazol-1-yl)oxycarbonyloxy]butan-2-yl]oxybutan-2-yl]oxyethyl carbonate?
(3-methyl-2H-benzotriazol-1-yl) 2-[2-methyl-4-[2-methyl-4-[(3-methyl-2H-benzotriazol-1-yl)oxycarbonyloxy]butan-2-yl]oxybutan-2-yl]oxyethyl carbonate has a molecular weight of 588.66 g/mol, XLogP of 4.25, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2H-benzotriazol-1-yl) 2-[2-methyl-4-[2-methyl-4-[(3-methyl-2H-benzotriazol-1-yl)oxycarbonyloxy]butan-2-yl]oxybutan-2-yl]oxyethyl carbonate is sourced from PubChem (CID 123773137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).