methyl (E)-3-(5-butyl-1-hydroxy-2,3-dimethyl-4-oxocyclopent-2-en-1-yl)prop-2-enoate

C15H22O4 — CID 171118741

IUPACmethyl (E)-3-(5-butyl-1-hydroxy-2,3-dimethyl-4-oxocyclopent-2-en-1-yl)prop-2-enoate
SMILESCCCCC1C(=O)C(C)=C(C)C1(O)/C=C/C(=O)OC
InChIInChI=1S/C15H22O4/c1-5-6-7-12-14(17)10(2)11(3)15(12,18)9-8-13(16)19-4/h8-9,12,18H,5-7H2,1-4H3/b9-8+
InChIKeyRBWCHYBHSSKRBY-CMDGGOBGSA-N
MW266.34 g/mol
LogP2.17
Rot. Bonds5

About methyl (E)-3-(5-butyl-1-hydroxy-2,3-dimethyl-4-oxocyclopent-2-en-1-yl)prop-2-enoate

methyl (E)-3-(5-butyl-1-hydroxy-2,3-dimethyl-4-oxocyclopent-2-en-1-yl)prop-2-enoate (PubChem CID 171118741) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is methyl (E)-3-(5-butyl-1-hydroxy-2,3-dimethyl-4-oxocyclopent-2-en-1-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(5-butyl-1-hydroxy-2,3-dimethyl-4-oxocyclopent-2-en-1-yl)prop-2-enoate
PubChem CID171118741
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Namemethyl (E)-3-(5-butyl-1-hydroxy-2,3-dimethyl-4-oxocyclopent-2-en-1-yl)prop-2-enoate
SMILESCCCCC1C(=O)C(C)=C(C)C1(O)/C=C/C(=O)OC
InChIInChI=1S/C15H22O4/c1-5-6-7-12-14(17)10(2)11(3)15(12,18)9-8-13(16)19-4/h8-9,12,18H,5-7H2,1-4H3/b9-8+
InChIKeyRBWCHYBHSSKRBY-CMDGGOBGSA-N
XLogP2.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Untenone A
CID 11014401
6-((1S,5R)-5-heptyl-4-oxocyclopent-2-enyloxy)hexanoic acid
CID 16046722
Eunicea sesquiterpenoid 7
CID 11703004
Eunicea sesquiterpenoid 6
CID 11523156
NCGC00381246-01_C20H30O5_2-Cyclopentene-1-octanoic acid, 1-(acetyloxy)-4-oxo-5-[(2Z)-2-penten-1-yl]-
CID 45782994
Achimilic acid
CID 131752170
6-((1R,5R)-5-heptyl-4-oxocyclopent-2-enyloxy)hexanoic acid
CID 16046721
bisaborosaol F
CID 162868516
(3R)-3-[(E)-[(2S)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-ylidene]methyl]-2-methylidene-6-oxoheptanoic acid
CID 10062090
(3R)-3-[(E)-[(2R)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-ylidene]methyl]-2-methylidene-6-oxoheptanoic acid
CID 10107584
(3R)-3-[(Z)-[(2R)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-ylidene]methyl]-2-methylidene-6-oxoheptanoic acid
CID 10333766
methyl (4R)-4-[(2S)-6-hydroxy-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylate
CID 101636135

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(5-butyl-1-hydroxy-2,3-dimethyl-4-oxocyclopent-2-en-1-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(5-butyl-1-hydroxy-2,3-dimethyl-4-oxocyclopent-2-en-1-yl)prop-2-enoate (CID 171118741) is methyl (E)-3-(5-butyl-1-hydroxy-2,3-dimethyl-4-oxocyclopent-2-en-1-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(5-butyl-1-hydroxy-2,3-dimethyl-4-oxocyclopent-2-en-1-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(5-butyl-1-hydroxy-2,3-dimethyl-4-oxocyclopent-2-en-1-yl)prop-2-enoate is CCCCC1C(=O)C(C)=C(C)C1(O)/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-3-(5-butyl-1-hydroxy-2,3-dimethyl-4-oxocyclopent-2-en-1-yl)prop-2-enoate?
The InChIKey is RBWCHYBHSSKRBY-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H22O4/c1-5-6-7-12-14(17)10(2)11(3)15(12,18)9-8-13(16)19-4/h8-9,12,18H,5-7H2,1-4H3/b9-8+.
What are the key properties of methyl (E)-3-(5-butyl-1-hydroxy-2,3-dimethyl-4-oxocyclopent-2-en-1-yl)prop-2-enoate?
methyl (E)-3-(5-butyl-1-hydroxy-2,3-dimethyl-4-oxocyclopent-2-en-1-yl)prop-2-enoate has a molecular weight of 266.34 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(5-butyl-1-hydroxy-2,3-dimethyl-4-oxocyclopent-2-en-1-yl)prop-2-enoate is sourced from PubChem (CID 171118741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).