2-(3-acetyloxy-4,5-dimethyloxan-2-yl)oxyethyl 2,2-dimethylbutanoate;butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate

C35H60O9 — CID 162030037

IUPAC2-(3-acetyloxy-4,5-dimethyloxan-2-yl)oxyethyl 2,2-dimethylbutanoate;butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCCOC1OCC(C)C(C)C1OC(C)=O.CCC(C)c1ccccc1
InChIInChI=1S/C17H30O6.C10H14.C8H16O3/c1-7-17(5,6)16(19)21-9-8-20-15-14(23-13(4)18)12(3)11(2)10-22-15;1-3-9(2)10-7-5-4-6-8-10;1-4-8(2,3)7(10)11-6-5-9/h11-12,14-15H,7-10H2,1-6H3;4-9H,3H2,1-2H3;9H,4-6H2,1-3H3
InChIKeyYVWXKXKMFWONHI-UHFFFAOYSA-N
MW624.86 g/mol
LogP6.70
Rot. Bonds13

About 2-(3-acetyloxy-4,5-dimethyloxan-2-yl)oxyethyl 2,2-dimethylbutanoate;butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate

2-(3-acetyloxy-4,5-dimethyloxan-2-yl)oxyethyl 2,2-dimethylbutanoate;butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate (PubChem CID 162030037) has the molecular formula C35H60O9 and a molecular weight of 624.86 g/mol. Its IUPAC name is 2-(3-acetyloxy-4,5-dimethyloxan-2-yl)oxyethyl 2,2-dimethylbutanoate;butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(3-acetyloxy-4,5-dimethyloxan-2-yl)oxyethyl 2,2-dimethylbutanoate;butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate
PubChem CID162030037
Molecular FormulaC35H60O9
Molecular Weight624.86 g/mol
Exact Mass624.42
IUPAC Name2-(3-acetyloxy-4,5-dimethyloxan-2-yl)oxyethyl 2,2-dimethylbutanoate;butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCCOC1OCC(C)C(C)C1OC(C)=O.CCC(C)c1ccccc1
InChIInChI=1S/C17H30O6.C10H14.C8H16O3/c1-7-17(5,6)16(19)21-9-8-20-15-14(23-13(4)18)12(3)11(2)10-22-15;1-3-9(2)10-7-5-4-6-8-10;1-4-8(2,3)7(10)11-6-5-9/h11-12,14-15H,7-10H2,1-6H3;4-9H,3H2,1-2H3;9H,4-6H2,1-3H3
InChIKeyYVWXKXKMFWONHI-UHFFFAOYSA-N
XLogP6.70
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.86
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyloxy-4,5-dimethyloxan-2-yl)oxyethyl 2,2-dimethylbutanoate;butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-(3-acetyloxy-4,5-dimethyloxan-2-yl)oxyethyl 2,2-dimethylbutanoate;butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate (CID 162030037) is 2-(3-acetyloxy-4,5-dimethyloxan-2-yl)oxyethyl 2,2-dimethylbutanoate;butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(3-acetyloxy-4,5-dimethyloxan-2-yl)oxyethyl 2,2-dimethylbutanoate;butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(3-acetyloxy-4,5-dimethyloxan-2-yl)oxyethyl 2,2-dimethylbutanoate;butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCCOC1OCC(C)C(C)C1OC(C)=O.CCC(C)c1ccccc1.
What is the InChIKey of 2-(3-acetyloxy-4,5-dimethyloxan-2-yl)oxyethyl 2,2-dimethylbutanoate;butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate?
The InChIKey is YVWXKXKMFWONHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O6.C10H14.C8H16O3/c1-7-17(5,6)16(19)21-9-8-20-15-14(23-13(4)18)12(3)11(2)10-22-15;1-3-9(2)10-7-5-4-6-8-10;1-4-8(2,3)7(10)11-6-5-9/h11-12,14-15H,7-10H2,1-6H3;4-9H,3H2,1-2H3;9H,4-6H2,1-3H3.
What are the key properties of 2-(3-acetyloxy-4,5-dimethyloxan-2-yl)oxyethyl 2,2-dimethylbutanoate;butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate?
2-(3-acetyloxy-4,5-dimethyloxan-2-yl)oxyethyl 2,2-dimethylbutanoate;butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate has a molecular weight of 624.86 g/mol, XLogP of 6.70, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyloxy-4,5-dimethyloxan-2-yl)oxyethyl 2,2-dimethylbutanoate;butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 162030037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).