1-(3-methoxy-3-oxopropoxy)propyl 2,4,4-trimethyl-2-propan-2-ylpentanoate

C18H34O5 — CID 123468809

IUPAC1-(3-methoxy-3-oxopropoxy)propyl 2,4,4-trimethyl-2-propan-2-ylpentanoate
SMILESCCC(OCCC(=O)OC)OC(=O)C(C)(CC(C)(C)C)C(C)C
InChIInChI=1S/C18H34O5/c1-9-15(22-11-10-14(19)21-8)23-16(20)18(7,13(2)3)12-17(4,5)6/h13,15H,9-12H2,1-8H3
InChIKeyXEYAAUTXNUKGTO-UHFFFAOYSA-N
MW330.47 g/mol
LogP3.94
Rot. Bonds9

About 1-(3-methoxy-3-oxopropoxy)propyl 2,4,4-trimethyl-2-propan-2-ylpentanoate

1-(3-methoxy-3-oxopropoxy)propyl 2,4,4-trimethyl-2-propan-2-ylpentanoate (PubChem CID 123468809) has the molecular formula C18H34O5 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-(3-methoxy-3-oxopropoxy)propyl 2,4,4-trimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name1-(3-methoxy-3-oxopropoxy)propyl 2,4,4-trimethyl-2-propan-2-ylpentanoate
PubChem CID123468809
Molecular FormulaC18H34O5
Molecular Weight330.47 g/mol
Exact Mass330.24
IUPAC Name1-(3-methoxy-3-oxopropoxy)propyl 2,4,4-trimethyl-2-propan-2-ylpentanoate
SMILESCCC(OCCC(=O)OC)OC(=O)C(C)(CC(C)(C)C)C(C)C
InChIInChI=1S/C18H34O5/c1-9-15(22-11-10-14(19)21-8)23-16(20)18(7,13(2)3)12-17(4,5)6/h13,15H,9-12H2,1-8H3
InChIKeyXEYAAUTXNUKGTO-UHFFFAOYSA-N
XLogP3.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-3-oxopropoxy)propyl 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The IUPAC name of 1-(3-methoxy-3-oxopropoxy)propyl 2,4,4-trimethyl-2-propan-2-ylpentanoate (CID 123468809) is 1-(3-methoxy-3-oxopropoxy)propyl 2,4,4-trimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for 1-(3-methoxy-3-oxopropoxy)propyl 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for 1-(3-methoxy-3-oxopropoxy)propyl 2,4,4-trimethyl-2-propan-2-ylpentanoate is CCC(OCCC(=O)OC)OC(=O)C(C)(CC(C)(C)C)C(C)C.
What is the InChIKey of 1-(3-methoxy-3-oxopropoxy)propyl 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The InChIKey is XEYAAUTXNUKGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O5/c1-9-15(22-11-10-14(19)21-8)23-16(20)18(7,13(2)3)12-17(4,5)6/h13,15H,9-12H2,1-8H3.
What are the key properties of 1-(3-methoxy-3-oxopropoxy)propyl 2,4,4-trimethyl-2-propan-2-ylpentanoate?
1-(3-methoxy-3-oxopropoxy)propyl 2,4,4-trimethyl-2-propan-2-ylpentanoate has a molecular weight of 330.47 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-3-oxopropoxy)propyl 2,4,4-trimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 123468809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).