1-(3-methoxy-3-oxopropoxy)propyl 2,4,4-trimethyl-2-(1-methylcyclopropyl)pentanoate

C19H34O5 — CID 123784801

IUPAC1-(3-methoxy-3-oxopropoxy)propyl 2,4,4-trimethyl-2-(1-methylcyclopropyl)pentanoate
SMILESCCC(OCCC(=O)OC)OC(=O)C(C)(CC(C)(C)C)C1(C)CC1
InChIInChI=1S/C19H34O5/c1-8-15(23-12-9-14(20)22-7)24-16(21)19(6,13-17(2,3)4)18(5)10-11-18/h15H,8-13H2,1-7H3
InChIKeySDQNTJOEHUDSDA-UHFFFAOYSA-N
MW342.48 g/mol
LogP4.09
Rot. Bonds9

About 1-(3-methoxy-3-oxopropoxy)propyl 2,4,4-trimethyl-2-(1-methylcyclopropyl)pentanoate

1-(3-methoxy-3-oxopropoxy)propyl 2,4,4-trimethyl-2-(1-methylcyclopropyl)pentanoate (PubChem CID 123784801) has the molecular formula C19H34O5 and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-(3-methoxy-3-oxopropoxy)propyl 2,4,4-trimethyl-2-(1-methylcyclopropyl)pentanoate.

Molecular Properties

Compound Name1-(3-methoxy-3-oxopropoxy)propyl 2,4,4-trimethyl-2-(1-methylcyclopropyl)pentanoate
PubChem CID123784801
Molecular FormulaC19H34O5
Molecular Weight342.48 g/mol
Exact Mass342.24
IUPAC Name1-(3-methoxy-3-oxopropoxy)propyl 2,4,4-trimethyl-2-(1-methylcyclopropyl)pentanoate
SMILESCCC(OCCC(=O)OC)OC(=O)C(C)(CC(C)(C)C)C1(C)CC1
InChIInChI=1S/C19H34O5/c1-8-15(23-12-9-14(20)22-7)24-16(21)19(6,13-17(2,3)4)18(5)10-11-18/h15H,8-13H2,1-7H3
InChIKeySDQNTJOEHUDSDA-UHFFFAOYSA-N
XLogP4.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.09
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-(1-methylcyclopropyl)pentanoate?
The IUPAC name of 1-(3-methoxy-3-oxopropoxy)propyl 2,4,4-trimethyl-2-(1-methylcyclopropyl)pentanoate (CID 123784801) is 1-(3-methoxy-3-oxopropoxy)propyl 2,4,4-trimethyl-2-(1-methylcyclopropyl)pentanoate.
What is the SMILES notation for 1-(3-methoxy-3-oxopropoxy)propyl 2,4,4-trimethyl-2-(1-methylcyclopropyl)pentanoate?
The canonical SMILES for 1-(3-methoxy-3-oxopropoxy)propyl 2,4,4-trimethyl-2-(1-methylcyclopropyl)pentanoate is CCC(OCCC(=O)OC)OC(=O)C(C)(CC(C)(C)C)C1(C)CC1.
What is the InChIKey of 1-(3-methoxy-3-oxopropoxy)propyl 2,4,4-trimethyl-2-(1-methylcyclopropyl)pentanoate?
The InChIKey is SDQNTJOEHUDSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O5/c1-8-15(23-12-9-14(20)22-7)24-16(21)19(6,13-17(2,3)4)18(5)10-11-18/h15H,8-13H2,1-7H3.
What are the key properties of 1-(3-methoxy-3-oxopropoxy)propyl 2,4,4-trimethyl-2-(1-methylcyclopropyl)pentanoate?
1-(3-methoxy-3-oxopropoxy)propyl 2,4,4-trimethyl-2-(1-methylcyclopropyl)pentanoate has a molecular weight of 342.48 g/mol, XLogP of 4.09, 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-(1-methylcyclopropyl)pentanoate is sourced from PubChem (CID 123784801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).