(3-ethyl-2,4-dihydroxy-3-methylcyclopentyl)methyl 2-methylprop-2-enoate

C13H22O4 — CID 156697179

IUPAC(3-ethyl-2,4-dihydroxy-3-methylcyclopentyl)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CC(O)C(C)(CC)C1O
InChIInChI=1S/C13H22O4/c1-5-13(4)10(14)6-9(11(13)15)7-17-12(16)8(2)3/h9-11,14-15H,2,5-7H2,1,3-4H3
InChIKeyQEVFWWPTUZLZGF-UHFFFAOYSA-N
MW242.31 g/mol
LogP1.26
Rot. Bonds4

About (3-ethyl-2,4-dihydroxy-3-methylcyclopentyl)methyl 2-methylprop-2-enoate

(3-ethyl-2,4-dihydroxy-3-methylcyclopentyl)methyl 2-methylprop-2-enoate (PubChem CID 156697179) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (3-ethyl-2,4-dihydroxy-3-methylcyclopentyl)methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3-ethyl-2,4-dihydroxy-3-methylcyclopentyl)methyl 2-methylprop-2-enoate
PubChem CID156697179
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(3-ethyl-2,4-dihydroxy-3-methylcyclopentyl)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CC(O)C(C)(CC)C1O
InChIInChI=1S/C13H22O4/c1-5-13(4)10(14)6-9(11(13)15)7-17-12(16)8(2)3/h9-11,14-15H,2,5-7H2,1,3-4H3
InChIKeyQEVFWWPTUZLZGF-UHFFFAOYSA-N
XLogP1.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methylprop-2-enoyloxymethyl)cyclohexyl]methyl 2-methylprop-2-enoate
CID 18956888
(3-hydroxy-3-methylcyclobutyl)methyl 2-methylprop-2-enoate
CID 156781576
(5,5-dimethyloxolan-3-yl)methyl 2-methylprop-2-enoate
CID 163450308
[9-(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl 2-methylprop-2-enoate
CID 89204886
adamantane;ethyl 2-methylprop-2-enoate
CID 175529705
[(1S)-6-fluoro-6-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl 2-methylprop-2-enoate
CID 155346681
(1,2,2,3-tetramethylpiperidin-4-yl)methyl 2-methylprop-2-enoate
CID 144977628
2-bicyclo[2.2.1]hept-5-enylmethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 69299162
[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806
ethyl 2-methylprop-2-enoate
CID 130475774
formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 159353031
methane;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87151920

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-2,4-dihydroxy-3-methylcyclopentyl)methyl 2-methylprop-2-enoate?
The IUPAC name of (3-ethyl-2,4-dihydroxy-3-methylcyclopentyl)methyl 2-methylprop-2-enoate (CID 156697179) is (3-ethyl-2,4-dihydroxy-3-methylcyclopentyl)methyl 2-methylprop-2-enoate.
What is the SMILES notation for (3-ethyl-2,4-dihydroxy-3-methylcyclopentyl)methyl 2-methylprop-2-enoate?
The canonical SMILES for (3-ethyl-2,4-dihydroxy-3-methylcyclopentyl)methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1CC(O)C(C)(CC)C1O.
What is the InChIKey of (3-ethyl-2,4-dihydroxy-3-methylcyclopentyl)methyl 2-methylprop-2-enoate?
The InChIKey is QEVFWWPTUZLZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-13(4)10(14)6-9(11(13)15)7-17-12(16)8(2)3/h9-11,14-15H,2,5-7H2,1,3-4H3.
What are the key properties of (3-ethyl-2,4-dihydroxy-3-methylcyclopentyl)methyl 2-methylprop-2-enoate?
(3-ethyl-2,4-dihydroxy-3-methylcyclopentyl)methyl 2-methylprop-2-enoate has a molecular weight of 242.31 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-2,4-dihydroxy-3-methylcyclopentyl)methyl 2-methylprop-2-enoate is sourced from PubChem (CID 156697179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).