2-[4-[5-(3,3-dimethyl-5-propan-2-yloxypentan-2-yl)oxy-2,3,3-trimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl 2,2-dimethylpropanoate

C31H62O6 — CID 139382572

IUPAC2-[4-[5-(3,3-dimethyl-5-propan-2-yloxypentan-2-yl)oxy-2,3,3-trimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl 2,2-dimethylpropanoate
SMILESCC(C)OCCC(C)(C)C(C)OC(C)CC(C)(C)C(C)(C)OCCC(C)(C)OCCOC(=O)C(C)(C)C
InChIInChI=1S/C31H62O6/c1-23(2)33-18-16-28(8,9)25(4)37-24(3)22-29(10,11)31(14,15)36-19-17-30(12,13)35-21-20-34-26(32)27(5,6)7/h23-25H,16-22H2,1-15H3
InChIKeyRBRIHPQHRMSJLJ-UHFFFAOYSA-N
MW530.83 g/mol
LogP7.61
Rot. Bonds18

About 2-[4-[5-(3,3-dimethyl-5-propan-2-yloxypentan-2-yl)oxy-2,3,3-trimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl 2,2-dimethylpropanoate

2-[4-[5-(3,3-dimethyl-5-propan-2-yloxypentan-2-yl)oxy-2,3,3-trimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl 2,2-dimethylpropanoate (PubChem CID 139382572) has the molecular formula C31H62O6 and a molecular weight of 530.83 g/mol. Its IUPAC name is 2-[4-[5-(3,3-dimethyl-5-propan-2-yloxypentan-2-yl)oxy-2,3,3-trimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[4-[5-(3,3-dimethyl-5-propan-2-yloxypentan-2-yl)oxy-2,3,3-trimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl 2,2-dimethylpropanoate
PubChem CID139382572
Molecular FormulaC31H62O6
Molecular Weight530.83 g/mol
Exact Mass530.45
IUPAC Name2-[4-[5-(3,3-dimethyl-5-propan-2-yloxypentan-2-yl)oxy-2,3,3-trimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl 2,2-dimethylpropanoate
SMILESCC(C)OCCC(C)(C)C(C)OC(C)CC(C)(C)C(C)(C)OCCC(C)(C)OCCOC(=O)C(C)(C)C
InChIInChI=1S/C31H62O6/c1-23(2)33-18-16-28(8,9)25(4)37-24(3)22-29(10,11)31(14,15)36-19-17-30(12,13)35-21-20-34-26(32)27(5,6)7/h23-25H,16-22H2,1-15H3
InChIKeyRBRIHPQHRMSJLJ-UHFFFAOYSA-N
XLogP7.61
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.83
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[5-(3,3-dimethyl-5-propan-2-yloxypentan-2-yl)oxy-2,3,3-trimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(3,3-dimethyl-5-propan-2-yloxypentan-2-yl)oxy-2,3,3-trimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[4-[5-(3,3-dimethyl-5-propan-2-yloxypentan-2-yl)oxy-2,3,3-trimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl 2,2-dimethylpropanoate (CID 139382572) is 2-[4-[5-(3,3-dimethyl-5-propan-2-yloxypentan-2-yl)oxy-2,3,3-trimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[4-[5-(3,3-dimethyl-5-propan-2-yloxypentan-2-yl)oxy-2,3,3-trimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[4-[5-(3,3-dimethyl-5-propan-2-yloxypentan-2-yl)oxy-2,3,3-trimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl 2,2-dimethylpropanoate is CC(C)OCCC(C)(C)C(C)OC(C)CC(C)(C)C(C)(C)OCCC(C)(C)OCCOC(=O)C(C)(C)C.
What is the InChIKey of 2-[4-[5-(3,3-dimethyl-5-propan-2-yloxypentan-2-yl)oxy-2,3,3-trimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl 2,2-dimethylpropanoate?
The InChIKey is RBRIHPQHRMSJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62O6/c1-23(2)33-18-16-28(8,9)25(4)37-24(3)22-29(10,11)31(14,15)36-19-17-30(12,13)35-21-20-34-26(32)27(5,6)7/h23-25H,16-22H2,1-15H3.
What are the key properties of 2-[4-[5-(3,3-dimethyl-5-propan-2-yloxypentan-2-yl)oxy-2,3,3-trimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl 2,2-dimethylpropanoate?
2-[4-[5-(3,3-dimethyl-5-propan-2-yloxypentan-2-yl)oxy-2,3,3-trimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl 2,2-dimethylpropanoate has a molecular weight of 530.83 g/mol, XLogP of 7.61, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(3,3-dimethyl-5-propan-2-yloxypentan-2-yl)oxy-2,3,3-trimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 139382572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).