[2,3,4,5,6-pentakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate

C30H48O12 — CID 4178515

IUPAC[2,3,4,5,6-pentakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC1C(OC(=O)C(C)C)C(OC(=O)C(C)C)C(OC(=O)C(C)C)C(OC(=O)C(C)C)C1OC(=O)C(C)C
InChIInChI=1S/C30H48O12/c1-13(2)25(31)37-19-20(38-26(32)14(3)4)22(40-28(34)16(7)8)24(42-30(36)18(11)12)23(41-29(35)17(9)10)21(19)39-27(33)15(5)6/h13-24H,1-12H3
InChIKeyOYJSFYMHRSFWJW-UHFFFAOYSA-N
MW600.70 g/mol
LogP3.41
Rot. Bonds12

About [2,3,4,5,6-pentakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate

[2,3,4,5,6-pentakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate (PubChem CID 4178515) has the molecular formula C30H48O12 and a molecular weight of 600.70 g/mol. Its IUPAC name is [2,3,4,5,6-pentakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2,3,4,5,6-pentakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate
PubChem CID4178515
Molecular FormulaC30H48O12
Molecular Weight600.70 g/mol
Exact Mass600.31
IUPAC Name[2,3,4,5,6-pentakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC1C(OC(=O)C(C)C)C(OC(=O)C(C)C)C(OC(=O)C(C)C)C(OC(=O)C(C)C)C1OC(=O)C(C)C
InChIInChI=1S/C30H48O12/c1-13(2)25(31)37-19-20(38-26(32)14(3)4)22(40-28(34)16(7)8)24(42-30(36)18(11)12)23(41-29(35)17(9)10)21(19)39-27(33)15(5)6/h13-24H,1-12H3
InChIKeyOYJSFYMHRSFWJW-UHFFFAOYSA-N
XLogP3.41
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.70
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,3,4,5,6-pentakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate?
The IUPAC name of [2,3,4,5,6-pentakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate (CID 4178515) is [2,3,4,5,6-pentakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate.
What is the SMILES notation for [2,3,4,5,6-pentakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate?
The canonical SMILES for [2,3,4,5,6-pentakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate is CC(C)C(=O)OC1C(OC(=O)C(C)C)C(OC(=O)C(C)C)C(OC(=O)C(C)C)C(OC(=O)C(C)C)C1OC(=O)C(C)C.
What is the InChIKey of [2,3,4,5,6-pentakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate?
The InChIKey is OYJSFYMHRSFWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O12/c1-13(2)25(31)37-19-20(38-26(32)14(3)4)22(40-28(34)16(7)8)24(42-30(36)18(11)12)23(41-29(35)17(9)10)21(19)39-27(33)15(5)6/h13-24H,1-12H3.
What are the key properties of [2,3,4,5,6-pentakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate?
[2,3,4,5,6-pentakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate has a molecular weight of 600.70 g/mol, XLogP of 3.41, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4,5,6-pentakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate is sourced from PubChem (CID 4178515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).