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

C14H24O4 — CID 10445148

IUPACethyl (2R)-2-[(1R)-1-acetyloxy-2,2-dimethylpropyl]pent-4-enoate
SMILESC=CC[C@@H](C(=O)OCC)[C@@H](OC(C)=O)C(C)(C)C
InChIInChI=1S/C14H24O4/c1-7-9-11(13(16)17-8-2)12(14(4,5)6)18-10(3)15/h7,11-12H,1,8-9H2,2-6H3/t11-,12-/m1/s1
InChIKeyALIGXUSIKKOGGF-VXGBXAGGSA-N
MW256.34 g/mol
LogP2.72
Rot. Bonds6

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

ethyl (2R)-2-[(1R)-1-acetyloxy-2,2-dimethylpropyl]pent-4-enoate (PubChem CID 10445148) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is ethyl (2R)-2-[(1R)-1-acetyloxy-2,2-dimethylpropyl]pent-4-enoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(1R)-1-acetyloxy-2,2-dimethylpropyl]pent-4-enoate
PubChem CID10445148
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Nameethyl (2R)-2-[(1R)-1-acetyloxy-2,2-dimethylpropyl]pent-4-enoate
SMILESC=CC[C@@H](C(=O)OCC)[C@@H](OC(C)=O)C(C)(C)C
InChIInChI=1S/C14H24O4/c1-7-9-11(13(16)17-8-2)12(14(4,5)6)18-10(3)15/h7,11-12H,1,8-9H2,2-6H3/t11-,12-/m1/s1
InChIKeyALIGXUSIKKOGGF-VXGBXAGGSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(1R)-1-acetyloxy-2,2-dimethylpropyl]pent-4-enoate?
The IUPAC name of ethyl (2R)-2-[(1R)-1-acetyloxy-2,2-dimethylpropyl]pent-4-enoate (CID 10445148) is ethyl (2R)-2-[(1R)-1-acetyloxy-2,2-dimethylpropyl]pent-4-enoate.
What is the SMILES notation for ethyl (2R)-2-[(1R)-1-acetyloxy-2,2-dimethylpropyl]pent-4-enoate?
The canonical SMILES for ethyl (2R)-2-[(1R)-1-acetyloxy-2,2-dimethylpropyl]pent-4-enoate is C=CC[C@@H](C(=O)OCC)[C@@H](OC(C)=O)C(C)(C)C.
What is the InChIKey of ethyl (2R)-2-[(1R)-1-acetyloxy-2,2-dimethylpropyl]pent-4-enoate?
The InChIKey is ALIGXUSIKKOGGF-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H24O4/c1-7-9-11(13(16)17-8-2)12(14(4,5)6)18-10(3)15/h7,11-12H,1,8-9H2,2-6H3/t11-,12-/m1/s1.
What are the key properties of ethyl (2R)-2-[(1R)-1-acetyloxy-2,2-dimethylpropyl]pent-4-enoate?
ethyl (2R)-2-[(1R)-1-acetyloxy-2,2-dimethylpropyl]pent-4-enoate has a molecular weight of 256.34 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(1R)-1-acetyloxy-2,2-dimethylpropyl]pent-4-enoate is sourced from PubChem (CID 10445148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).