(Z)-2-(butoxymethyl)-3-methyl-1-(3-methylcyclopentyl)pent-2-ene-1,4-dione

C17H28O3 — CID 146245283

IUPAC(Z)-2-(butoxymethyl)-3-methyl-1-(3-methylcyclopentyl)pent-2-ene-1,4-dione
SMILESCCCCOC/C(C(=O)C1CCC(C)C1)=C(\C)C(C)=O
InChIInChI=1S/C17H28O3/c1-5-6-9-20-11-16(13(3)14(4)18)17(19)15-8-7-12(2)10-15/h12,15H,5-11H2,1-4H3/b16-13-
InChIKeyUISNALBEEJAXAF-SSZFMOIBSA-N
MW280.41 g/mol
LogP3.71
Rot. Bonds8

About (Z)-2-(butoxymethyl)-3-methyl-1-(3-methylcyclopentyl)pent-2-ene-1,4-dione

(Z)-2-(butoxymethyl)-3-methyl-1-(3-methylcyclopentyl)pent-2-ene-1,4-dione (PubChem CID 146245283) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is (Z)-2-(butoxymethyl)-3-methyl-1-(3-methylcyclopentyl)pent-2-ene-1,4-dione.

Molecular Properties

Compound Name(Z)-2-(butoxymethyl)-3-methyl-1-(3-methylcyclopentyl)pent-2-ene-1,4-dione
PubChem CID146245283
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(Z)-2-(butoxymethyl)-3-methyl-1-(3-methylcyclopentyl)pent-2-ene-1,4-dione
SMILESCCCCOC/C(C(=O)C1CCC(C)C1)=C(\C)C(C)=O
InChIInChI=1S/C17H28O3/c1-5-6-9-20-11-16(13(3)14(4)18)17(19)15-8-7-12(2)10-15/h12,15H,5-11H2,1-4H3/b16-13-
InChIKeyUISNALBEEJAXAF-SSZFMOIBSA-N
XLogP3.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (Z)-2-(butoxymethyl)-3-methyl-1-(3-methylcyclopentyl)pent-2-ene-1,4-dione?
The IUPAC name of (Z)-2-(butoxymethyl)-3-methyl-1-(3-methylcyclopentyl)pent-2-ene-1,4-dione (CID 146245283) is (Z)-2-(butoxymethyl)-3-methyl-1-(3-methylcyclopentyl)pent-2-ene-1,4-dione.
What is the SMILES notation for (Z)-2-(butoxymethyl)-3-methyl-1-(3-methylcyclopentyl)pent-2-ene-1,4-dione?
The canonical SMILES for (Z)-2-(butoxymethyl)-3-methyl-1-(3-methylcyclopentyl)pent-2-ene-1,4-dione is CCCCOC/C(C(=O)C1CCC(C)C1)=C(\C)C(C)=O.
What is the InChIKey of (Z)-2-(butoxymethyl)-3-methyl-1-(3-methylcyclopentyl)pent-2-ene-1,4-dione?
The InChIKey is UISNALBEEJAXAF-SSZFMOIBSA-N. The full InChI is InChI=1S/C17H28O3/c1-5-6-9-20-11-16(13(3)14(4)18)17(19)15-8-7-12(2)10-15/h12,15H,5-11H2,1-4H3/b16-13-.
What are the key properties of (Z)-2-(butoxymethyl)-3-methyl-1-(3-methylcyclopentyl)pent-2-ene-1,4-dione?
(Z)-2-(butoxymethyl)-3-methyl-1-(3-methylcyclopentyl)pent-2-ene-1,4-dione has a molecular weight of 280.41 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(butoxymethyl)-3-methyl-1-(3-methylcyclopentyl)pent-2-ene-1,4-dione is sourced from PubChem (CID 146245283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).