(E)-7-(3-hydroxy-5-oxocyclopenten-1-yl)-2-methylhept-2-enoate

C13H17O4- — CID 23167668

IUPAC(E)-7-(3-hydroxy-5-oxocyclopenten-1-yl)-2-methylhept-2-enoate
SMILESC/C(=C\CCCCC1=CC(O)CC1=O)C(=O)[O-]
InChIInChI=1S/C13H18O4/c1-9(13(16)17)5-3-2-4-6-10-7-11(14)8-12(10)15/h5,7,11,14H,2-4,6,8H2,1H3,(H,16,17)/p-1/b9-5+
InChIKeyRHEDXBAWJBAILU-WEVVVXLNSA-M
MW237.27 g/mol
LogP0.50
Rot. Bonds6

About (E)-7-(3-hydroxy-5-oxocyclopenten-1-yl)-2-methylhept-2-enoate

(E)-7-(3-hydroxy-5-oxocyclopenten-1-yl)-2-methylhept-2-enoate (PubChem CID 23167668) has the molecular formula C13H17O4- and a molecular weight of 237.27 g/mol. Its IUPAC name is (E)-7-(3-hydroxy-5-oxocyclopenten-1-yl)-2-methylhept-2-enoate.

Molecular Properties

Compound Name(E)-7-(3-hydroxy-5-oxocyclopenten-1-yl)-2-methylhept-2-enoate
PubChem CID23167668
Molecular FormulaC13H17O4-
Molecular Weight237.27 g/mol
Exact Mass237.11
IUPAC Name(E)-7-(3-hydroxy-5-oxocyclopenten-1-yl)-2-methylhept-2-enoate
SMILESC/C(=C\CCCCC1=CC(O)CC1=O)C(=O)[O-]
InChIInChI=1S/C13H18O4/c1-9(13(16)17)5-3-2-4-6-10-7-11(14)8-12(10)15/h5,7,11,14H,2-4,6,8H2,1H3,(H,16,17)/p-1/b9-5+
InChIKeyRHEDXBAWJBAILU-WEVVVXLNSA-M
XLogP0.50
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

7-(3-hydroxy-5-oxocyclopenten-1-yl)heptanoate
CID 20541510
(4R)-4-hydroxy-2-pentylcyclopent-2-en-1-one
CID 13158022
4-hydroxy-2-(8-methoxy-7-oxooctyl)cyclopent-2-en-1-one
CID 12786171
(4S)-2-ethyl-4-hydroxycyclopent-2-en-1-one
CID 58922282
methyl 7-[(3S)-3-hydroxy-5-oxocyclopenten-1-yl]hept-4-enoate
CID 57100467
(4S)-4-hydroxy-2-prop-2-enylcyclopent-2-en-1-one
CID 13037858
(3-hydroxy-5-oxocyclopenten-1-yl)methyl acetate
CID 142487361
2-[7-[tert-butyl(dimethyl)silyl]oxyheptyl]-4-hydroxycyclopent-2-en-1-one
CID 139675795
4-hydroxy-2-(methylsulfanylmethyl)cyclopent-2-en-1-one
CID 168967939
ethyl (Z)-7-(3-hydroxy-5-oxocyclopenten-1-yl)hept-5-enoate
CID 134863248
4-hydroxy-2-[6-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]hex-2-enyl]cyclopent-2-en-1-one
CID 57011139
potassium (E)-2-methyl-6-sulfohex-2-enoate
CID 87119545

Frequently Asked Questions

What is the IUPAC name of (E)-7-(3-hydroxy-5-oxocyclopenten-1-yl)-2-methylhept-2-enoate?
The IUPAC name of (E)-7-(3-hydroxy-5-oxocyclopenten-1-yl)-2-methylhept-2-enoate (CID 23167668) is (E)-7-(3-hydroxy-5-oxocyclopenten-1-yl)-2-methylhept-2-enoate.
What is the SMILES notation for (E)-7-(3-hydroxy-5-oxocyclopenten-1-yl)-2-methylhept-2-enoate?
The canonical SMILES for (E)-7-(3-hydroxy-5-oxocyclopenten-1-yl)-2-methylhept-2-enoate is C/C(=C\CCCCC1=CC(O)CC1=O)C(=O)[O-].
What is the InChIKey of (E)-7-(3-hydroxy-5-oxocyclopenten-1-yl)-2-methylhept-2-enoate?
The InChIKey is RHEDXBAWJBAILU-WEVVVXLNSA-M. The full InChI is InChI=1S/C13H18O4/c1-9(13(16)17)5-3-2-4-6-10-7-11(14)8-12(10)15/h5,7,11,14H,2-4,6,8H2,1H3,(H,16,17)/p-1/b9-5+.
What are the key properties of (E)-7-(3-hydroxy-5-oxocyclopenten-1-yl)-2-methylhept-2-enoate?
(E)-7-(3-hydroxy-5-oxocyclopenten-1-yl)-2-methylhept-2-enoate has a molecular weight of 237.27 g/mol, XLogP of 0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-(3-hydroxy-5-oxocyclopenten-1-yl)-2-methylhept-2-enoate is sourced from PubChem (CID 23167668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).