ethyl (E,2R,5R)-5-acetyloxy-2-tert-butylhex-3-enoate

C14H24O4 — CID 134963761

IUPACethyl (E,2R,5R)-5-acetyloxy-2-tert-butylhex-3-enoate
SMILESCCOC(=O)[C@H](/C=C/[C@@H](C)OC(C)=O)C(C)(C)C
InChIInChI=1S/C14H24O4/c1-7-17-13(16)12(14(4,5)6)9-8-10(2)18-11(3)15/h8-10,12H,7H2,1-6H3/b9-8+/t10-,12+/m1/s1
InChIKeyHFYWXPMUKFXPES-QMTFQVMMSA-N
MW256.34 g/mol
LogP2.72
Rot. Bonds5

About ethyl (E,2R,5R)-5-acetyloxy-2-tert-butylhex-3-enoate

ethyl (E,2R,5R)-5-acetyloxy-2-tert-butylhex-3-enoate (PubChem CID 134963761) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is ethyl (E,2R,5R)-5-acetyloxy-2-tert-butylhex-3-enoate.

Molecular Properties

Compound Nameethyl (E,2R,5R)-5-acetyloxy-2-tert-butylhex-3-enoate
PubChem CID134963761
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Nameethyl (E,2R,5R)-5-acetyloxy-2-tert-butylhex-3-enoate
SMILESCCOC(=O)[C@H](/C=C/[C@@H](C)OC(C)=O)C(C)(C)C
InChIInChI=1S/C14H24O4/c1-7-17-13(16)12(14(4,5)6)9-8-10(2)18-11(3)15/h8-10,12H,7H2,1-6H3/b9-8+/t10-,12+/m1/s1
InChIKeyHFYWXPMUKFXPES-QMTFQVMMSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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 (E,2R,5R)-5-acetyloxy-2-tert-butylhex-3-enoate?
The IUPAC name of ethyl (E,2R,5R)-5-acetyloxy-2-tert-butylhex-3-enoate (CID 134963761) is ethyl (E,2R,5R)-5-acetyloxy-2-tert-butylhex-3-enoate.
What is the SMILES notation for ethyl (E,2R,5R)-5-acetyloxy-2-tert-butylhex-3-enoate?
The canonical SMILES for ethyl (E,2R,5R)-5-acetyloxy-2-tert-butylhex-3-enoate is CCOC(=O)[C@H](/C=C/[C@@H](C)OC(C)=O)C(C)(C)C.
What is the InChIKey of ethyl (E,2R,5R)-5-acetyloxy-2-tert-butylhex-3-enoate?
The InChIKey is HFYWXPMUKFXPES-QMTFQVMMSA-N. The full InChI is InChI=1S/C14H24O4/c1-7-17-13(16)12(14(4,5)6)9-8-10(2)18-11(3)15/h8-10,12H,7H2,1-6H3/b9-8+/t10-,12+/m1/s1.
What are the key properties of ethyl (E,2R,5R)-5-acetyloxy-2-tert-butylhex-3-enoate?
ethyl (E,2R,5R)-5-acetyloxy-2-tert-butylhex-3-enoate has a molecular weight of 256.34 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2R,5R)-5-acetyloxy-2-tert-butylhex-3-enoate is sourced from PubChem (CID 134963761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).