ethyl 2-hydroxy-4-methyl-2-(2-methylprop-2-enyl)pent-3-enoate

C12H20O3 — CID 557815

IUPACethyl 2-hydroxy-4-methyl-2-(2-methylprop-2-enyl)pent-3-enoate
SMILESC=C(C)CC(O)(C=C(C)C)C(=O)OCC
InChIInChI=1S/C12H20O3/c1-6-15-11(13)12(14,7-9(2)3)8-10(4)5/h8,14H,2,6-7H2,1,3-5H3
InChIKeyCTCPSKABXUXKME-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.21
Rot. Bonds5

About ethyl 2-hydroxy-4-methyl-2-(2-methylprop-2-enyl)pent-3-enoate

ethyl 2-hydroxy-4-methyl-2-(2-methylprop-2-enyl)pent-3-enoate (PubChem CID 557815) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl 2-hydroxy-4-methyl-2-(2-methylprop-2-enyl)pent-3-enoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-4-methyl-2-(2-methylprop-2-enyl)pent-3-enoate
PubChem CID557815
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl 2-hydroxy-4-methyl-2-(2-methylprop-2-enyl)pent-3-enoate
SMILESC=C(C)CC(O)(C=C(C)C)C(=O)OCC
InChIInChI=1S/C12H20O3/c1-6-15-11(13)12(14,7-9(2)3)8-10(4)5/h8,14H,2,6-7H2,1,3-5H3
InChIKeyCTCPSKABXUXKME-UHFFFAOYSA-N
XLogP2.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,5S)-3-hydroxy-3-(4-hydroxy-3-methylbut-2-enyl)-5-methyloxolan-2-one
CID 162921011
ethyl (2R)-2-hydroxy-4,6,6-trimethyl-2-(trifluoromethyl)hept-4-enoate
CID 134859739
Propan-2-yl 2-hydroxy-4-methyl-2-prop-1-en-2-ylpent-4-enoate
CID 10632336
Propan-2-yl 2-ethenyl-2-hydroxy-4-methylpent-4-enoate
CID 11127238
methyl (2R,3E)-3-(2-acetyloxyethyl)-2-hydroxy-2-methylhexa-3,5-dienoate
CID 101389443
ethyl (Z)-2-hydroxy-6-methyloct-5-enoate
CID 102177975
Pentyl 1-hydroxybenzoate
CID 132471575
ethyl (E)-2-hydroxy-4-methylhex-4-enoate
CID 135055214
ethyl (E)-2-hydroxy-4-methylnon-4-enoate
CID 135057195
Propan-2-yl 1-hydroxy-3-methylcyclopent-3-ene-1-carboxylate
CID 176427687
ethyl (E)-2-hydroxy-2-propan-2-ylpent-3-enoate
CID 5381360
Ethyl 2-hydroxy-2-(5-propan-2-ylidenecyclopenta-1,3-dien-1-yl)acetate
CID 101392045

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-4-methyl-2-(2-methylprop-2-enyl)pent-3-enoate?
The IUPAC name of ethyl 2-hydroxy-4-methyl-2-(2-methylprop-2-enyl)pent-3-enoate (CID 557815) is ethyl 2-hydroxy-4-methyl-2-(2-methylprop-2-enyl)pent-3-enoate.
What is the SMILES notation for ethyl 2-hydroxy-4-methyl-2-(2-methylprop-2-enyl)pent-3-enoate?
The canonical SMILES for ethyl 2-hydroxy-4-methyl-2-(2-methylprop-2-enyl)pent-3-enoate is C=C(C)CC(O)(C=C(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2-hydroxy-4-methyl-2-(2-methylprop-2-enyl)pent-3-enoate?
The InChIKey is CTCPSKABXUXKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-6-15-11(13)12(14,7-9(2)3)8-10(4)5/h8,14H,2,6-7H2,1,3-5H3.
What are the key properties of ethyl 2-hydroxy-4-methyl-2-(2-methylprop-2-enyl)pent-3-enoate?
ethyl 2-hydroxy-4-methyl-2-(2-methylprop-2-enyl)pent-3-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-4-methyl-2-(2-methylprop-2-enyl)pent-3-enoate is sourced from PubChem (CID 557815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).