2-[4-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-2-methyl-3-oxopentan-2-yl]oxyethyl 2-methylprop-2-enoate

C18H30O7 — CID 89070545

IUPAC2-[4-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-2-methyl-3-oxopentan-2-yl]oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(C)(C)C(=O)C(C)OC(C)(C)C(=O)C(C)O
InChIInChI=1S/C18H30O7/c1-11(2)16(22)23-9-10-24-17(5,6)15(21)13(4)25-18(7,8)14(20)12(3)19/h12-13,19H,1,9-10H2,2-8H3
InChIKeyZOECFDPQNMYEDA-UHFFFAOYSA-N
MW358.43 g/mol
LogP1.60
Rot. Bonds11

About 2-[4-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-2-methyl-3-oxopentan-2-yl]oxyethyl 2-methylprop-2-enoate

2-[4-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-2-methyl-3-oxopentan-2-yl]oxyethyl 2-methylprop-2-enoate (PubChem CID 89070545) has the molecular formula C18H30O7 and a molecular weight of 358.43 g/mol. Its IUPAC name is 2-[4-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-2-methyl-3-oxopentan-2-yl]oxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[4-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-2-methyl-3-oxopentan-2-yl]oxyethyl 2-methylprop-2-enoate
PubChem CID89070545
Molecular FormulaC18H30O7
Molecular Weight358.43 g/mol
Exact Mass358.20
IUPAC Name2-[4-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-2-methyl-3-oxopentan-2-yl]oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(C)(C)C(=O)C(C)OC(C)(C)C(=O)C(C)O
InChIInChI=1S/C18H30O7/c1-11(2)16(22)23-9-10-24-17(5,6)15(21)13(4)25-18(7,8)14(20)12(3)19/h12-13,19H,1,9-10H2,2-8H3
InChIKeyZOECFDPQNMYEDA-UHFFFAOYSA-N
XLogP1.60
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-2-methyl-3-oxopentan-2-yl]oxyethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[4-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-2-methyl-3-oxopentan-2-yl]oxyethyl 2-methylprop-2-enoate (CID 89070545) is 2-[4-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-2-methyl-3-oxopentan-2-yl]oxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[4-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-2-methyl-3-oxopentan-2-yl]oxyethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[4-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-2-methyl-3-oxopentan-2-yl]oxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(C)(C)C(=O)C(C)OC(C)(C)C(=O)C(C)O.
What is the InChIKey of 2-[4-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-2-methyl-3-oxopentan-2-yl]oxyethyl 2-methylprop-2-enoate?
The InChIKey is ZOECFDPQNMYEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O7/c1-11(2)16(22)23-9-10-24-17(5,6)15(21)13(4)25-18(7,8)14(20)12(3)19/h12-13,19H,1,9-10H2,2-8H3.
What are the key properties of 2-[4-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-2-methyl-3-oxopentan-2-yl]oxyethyl 2-methylprop-2-enoate?
2-[4-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-2-methyl-3-oxopentan-2-yl]oxyethyl 2-methylprop-2-enoate has a molecular weight of 358.43 g/mol, XLogP of 1.60, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-2-methyl-3-oxopentan-2-yl]oxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 89070545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).