ethyl (2R)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]pent-4-enoate

C12H22O3 — CID 10104691

IUPACethyl (2R)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]pent-4-enoate
SMILESC=CC[C@@H](C(=O)OCC)[C@@H](O)C(C)(C)C
InChIInChI=1S/C12H22O3/c1-6-8-9(11(14)15-7-2)10(13)12(3,4)5/h6,9-10,13H,1,7-8H2,2-5H3/t9-,10-/m1/s1
InChIKeyVRXAYMLXMUDKNE-NXEZZACHSA-N
MW214.30 g/mol
LogP2.15
Rot. Bonds5

About ethyl (2R)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]pent-4-enoate

ethyl (2R)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]pent-4-enoate (PubChem CID 10104691) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is ethyl (2R)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]pent-4-enoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]pent-4-enoate
PubChem CID10104691
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nameethyl (2R)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]pent-4-enoate
SMILESC=CC[C@@H](C(=O)OCC)[C@@H](O)C(C)(C)C
InChIInChI=1S/C12H22O3/c1-6-8-9(11(14)15-7-2)10(13)12(3,4)5/h6,9-10,13H,1,7-8H2,2-5H3/t9-,10-/m1/s1
InChIKeyVRXAYMLXMUDKNE-NXEZZACHSA-N
XLogP2.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.15
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

4-Pentenoic acid, 2-[(1S)-1-hydroxyethyl]-, ethyl ester, (2S)-
CID 10241258
Ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-5,6,6-trimethylhepta-3,4-dienoate
CID 10989694
Ethyl 2-[1-(3-hydroxypropoxy)ethyl]-4-pentenoate
CID 14915897
Methyl (2r,3s)-2,3-dimethyl-3-ethyl-2-(1(s)-hydroxyethyl)-4-pentenoate
CID 177255964
3-Hydroxy-2-methylhept-6-enoic acid
CID 14924162
Ethyl 2-ethyl-3-hydroxypent-4-enoate
CID 18539688
Ethyl 4-ethyl-3-hydroxyhept-6-enoate
CID 86646120
4-Ethyl-3-hydroxyhept-6-enoic acid
CID 86646121
ethyl (2S)-2-(hydroxymethyl)-2-(3-hydroxypropyl)pent-4-enoate
CID 134969295
Diethyl allylisobutylmalonate
CID 108820
Ethyl 6-hydroxycyclohex-3-ene-1-carboxylate
CID 556340
ethyl (2R)-2-[(1S)-1-hydroxyethyl]pent-4-enoate
CID 11819475

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]pent-4-enoate?
The IUPAC name of ethyl (2R)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]pent-4-enoate (CID 10104691) is ethyl (2R)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]pent-4-enoate.
What is the SMILES notation for ethyl (2R)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]pent-4-enoate?
The canonical SMILES for ethyl (2R)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]pent-4-enoate is C=CC[C@@H](C(=O)OCC)[C@@H](O)C(C)(C)C.
What is the InChIKey of ethyl (2R)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]pent-4-enoate?
The InChIKey is VRXAYMLXMUDKNE-NXEZZACHSA-N. The full InChI is InChI=1S/C12H22O3/c1-6-8-9(11(14)15-7-2)10(13)12(3,4)5/h6,9-10,13H,1,7-8H2,2-5H3/t9-,10-/m1/s1.
What are the key properties of ethyl (2R)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]pent-4-enoate?
ethyl (2R)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]pent-4-enoate has a molecular weight of 214.30 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]pent-4-enoate is sourced from PubChem (CID 10104691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).