2-hydroxybutyl 2-[1-[1-[2-[2-[1-(2-hydroxybutoxy)-2-methyl-1-oxopropan-2-yl]oxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yloxy]-2-methylpropanoate

C30H54O15 — CID 140611256

IUPAC2-hydroxybutyl 2-[1-[1-[2-[2-[1-(2-hydroxybutoxy)-2-methyl-1-oxopropan-2-yl]oxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yloxy]-2-methylpropanoate
SMILESCCC(O)COC(=O)C(C)(C)OC(C)COC(=O)OC(C)COCC(C)OC(=O)OCC(C)OC(C)(C)C(=O)OCC(O)CC
InChIInChI=1S/C30H54O15/c1-11-23(31)17-38-25(33)29(7,8)44-21(5)15-40-27(35)42-19(3)13-37-14-20(4)43-28(36)41-16-22(6)45-30(9,10)26(34)39-18-24(32)12-2/h19-24,31-32H,11-18H2,1-10H3
InChIKeyNCBZXYQKCCUMAW-UHFFFAOYSA-N
MW654.75 g/mol
LogP3.08
Rot. Bonds22

About 2-hydroxybutyl 2-[1-[1-[2-[2-[1-(2-hydroxybutoxy)-2-methyl-1-oxopropan-2-yl]oxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yloxy]-2-methylpropanoate

2-hydroxybutyl 2-[1-[1-[2-[2-[1-(2-hydroxybutoxy)-2-methyl-1-oxopropan-2-yl]oxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yloxy]-2-methylpropanoate (PubChem CID 140611256) has the molecular formula C30H54O15 and a molecular weight of 654.75 g/mol. Its IUPAC name is 2-hydroxybutyl 2-[1-[1-[2-[2-[1-(2-hydroxybutoxy)-2-methyl-1-oxopropan-2-yl]oxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yloxy]-2-methylpropanoate.

Molecular Properties

Compound Name2-hydroxybutyl 2-[1-[1-[2-[2-[1-(2-hydroxybutoxy)-2-methyl-1-oxopropan-2-yl]oxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yloxy]-2-methylpropanoate
PubChem CID140611256
Molecular FormulaC30H54O15
Molecular Weight654.75 g/mol
Exact Mass654.35
IUPAC Name2-hydroxybutyl 2-[1-[1-[2-[2-[1-(2-hydroxybutoxy)-2-methyl-1-oxopropan-2-yl]oxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yloxy]-2-methylpropanoate
SMILESCCC(O)COC(=O)C(C)(C)OC(C)COC(=O)OC(C)COCC(C)OC(=O)OCC(C)OC(C)(C)C(=O)OCC(O)CC
InChIInChI=1S/C30H54O15/c1-11-23(31)17-38-25(33)29(7,8)44-21(5)15-40-27(35)42-19(3)13-37-14-20(4)43-28(36)41-16-22(6)45-30(9,10)26(34)39-18-24(32)12-2/h19-24,31-32H,11-18H2,1-10H3
InChIKeyNCBZXYQKCCUMAW-UHFFFAOYSA-N
XLogP3.08
TPSA191.81 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.75
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-hydroxybutyl 2-[1-[1-[2-[2-[1-(2-hydroxybutoxy)-2-methyl-1-oxopropan-2-yl]oxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yloxy]-2-methylpropanoate with MolForge

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Related Compounds

methane;2-methoxypropyl 2-[1-(1-acetyloxypropan-2-yloxycarbonyloxy)butan-2-yloxy]-2-methylpropanoate;propane
CID 162049907
1-(fluoromethoxycarbonyloxy)propan-2-yl fluoromethyl carbonate
CID 130266239
2-propan-2-yloxypropyl 2-[1-[2-(2-methoxypropoxymethyl)-3-[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropoxy]-2-[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropoxymethyl]propoxy]propan-2-yloxy]-2-methylpropanoate
CID 146334747
2-[2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1-oxopropan-2-yl]oxypropyl 2,2-dimethylbutanoate
CID 88875867
1,3-bis[2-(2-hydroxybutoxycarbonyloxy)ethoxycarbonyloxy]propan-2-yl 2-(2-hydroxybutoxycarbonyloxy)ethyl carbonate
CID 153455041
2-(3-hydroxypentanoyloxy)propyl 3-hydroxypentanoate
CID 58301431
bis[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropyl] 2,2,4-trimethylpentanedioate
CID 123549682
1-hydroxybutan-2-yl 2,2-dimethylpropanoate;2-hydroxybutyl 2,2-dimethylpropanoate
CID 91117919
2-hydroxybutyl 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 67761182
[(2R)-2-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate
CID 14535341
(2-hydroxycyclohexyl) 1-[1-[2-[2-(2-hydroxycyclohexyl)oxycarbonyloxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yl carbonate
CID 140611269
4-O-[1-[1-[2-[2-[4-(2-hydroxyethoxy)-4-oxobutanoyl]oxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yl] 1-O-(2-hydroxyethyl) butanedioate
CID 126492818

Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutyl 2-[1-[1-[2-[2-[1-(2-hydroxybutoxy)-2-methyl-1-oxopropan-2-yl]oxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yloxy]-2-methylpropanoate?
The IUPAC name of 2-hydroxybutyl 2-[1-[1-[2-[2-[1-(2-hydroxybutoxy)-2-methyl-1-oxopropan-2-yl]oxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yloxy]-2-methylpropanoate (CID 140611256) is 2-hydroxybutyl 2-[1-[1-[2-[2-[1-(2-hydroxybutoxy)-2-methyl-1-oxopropan-2-yl]oxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yloxy]-2-methylpropanoate.
What is the SMILES notation for 2-hydroxybutyl 2-[1-[1-[2-[2-[1-(2-hydroxybutoxy)-2-methyl-1-oxopropan-2-yl]oxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yloxy]-2-methylpropanoate?
The canonical SMILES for 2-hydroxybutyl 2-[1-[1-[2-[2-[1-(2-hydroxybutoxy)-2-methyl-1-oxopropan-2-yl]oxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yloxy]-2-methylpropanoate is CCC(O)COC(=O)C(C)(C)OC(C)COC(=O)OC(C)COCC(C)OC(=O)OCC(C)OC(C)(C)C(=O)OCC(O)CC.
What is the InChIKey of 2-hydroxybutyl 2-[1-[1-[2-[2-[1-(2-hydroxybutoxy)-2-methyl-1-oxopropan-2-yl]oxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yloxy]-2-methylpropanoate?
The InChIKey is NCBZXYQKCCUMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O15/c1-11-23(31)17-38-25(33)29(7,8)44-21(5)15-40-27(35)42-19(3)13-37-14-20(4)43-28(36)41-16-22(6)45-30(9,10)26(34)39-18-24(32)12-2/h19-24,31-32H,11-18H2,1-10H3.
What are the key properties of 2-hydroxybutyl 2-[1-[1-[2-[2-[1-(2-hydroxybutoxy)-2-methyl-1-oxopropan-2-yl]oxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yloxy]-2-methylpropanoate?
2-hydroxybutyl 2-[1-[1-[2-[2-[1-(2-hydroxybutoxy)-2-methyl-1-oxopropan-2-yl]oxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yloxy]-2-methylpropanoate has a molecular weight of 654.75 g/mol, XLogP of 3.08, 22 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutyl 2-[1-[1-[2-[2-[1-(2-hydroxybutoxy)-2-methyl-1-oxopropan-2-yl]oxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yloxy]-2-methylpropanoate is sourced from PubChem (CID 140611256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).