(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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Related Compounds

Ethyl 4-ethyl-2-methyl-5-oxocyclopentene-1-carboxylate
CID 49840974
Ethyl 5-oxo-2-propan-2-ylcyclopentene-1-carboxylate
CID 10330302
(2R,3R)-2-hexyl-4-methyl-5-propyl-1-oxaspiro[2.4]hept-4-en-6-one
CID 71507301
4-Methoxy-2,5-dipropylcyclopent-2-en-1-one
CID 85677436
(2R,3R)-4,5-diethyl-2-hexyl-1-oxaspiro[2.4]hept-4-en-6-one
CID 102190723
5-Pentyl-1,3,5,6-tetrahydrocyclopenta[c]furan-4-one
CID 91447347
2-(Methoxymethyl)-3-(15-methoxypentadecyl)-4,4-dimethylcyclohex-2-en-1-one
CID 162724334
1-[(3R)-3-methyl-2-(3-propan-2-yloxolan-2-yl)cyclopenten-1-yl]ethanone
CID 168136872
4-Methoxy-2,4-dimethyl-5-methylidene-3-octylcyclopent-2-en-1-one
CID 10024222
[(Z)-(2-methoxy-2,4-dimethyl-3-octyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury
CID 10031071
ethyl (3aS)-6-methyl-2-oxo-2,3,3a,4,5,6-hexahydro-1-pentalenecarboxylate
CID 24209654
ethyl (3aS,6S)-6-methyl-2-oxo-3a,4,5,6-tetrahydro-3H-pentalene-1-carboxylate
CID 95565115

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).