ethyl (E,2S,5R)-5-acetyloxy-2-ethylhex-3-enoate

C12H20O4 — CID 102407304

IUPACethyl (E,2S,5R)-5-acetyloxy-2-ethylhex-3-enoate
SMILESCCOC(=O)[C@H](/C=C/[C@@H](C)OC(C)=O)CC
InChIInChI=1S/C12H20O4/c1-5-11(12(14)15-6-2)8-7-9(3)16-10(4)13/h7-9,11H,5-6H2,1-4H3/b8-7+/t9-,11+/m1/s1
InChIKeyQTWXQPCCFMDHNE-KLCSSHHSSA-N
MW228.29 g/mol
LogP2.08
Rot. Bonds6

About ethyl (E,2S,5R)-5-acetyloxy-2-ethylhex-3-enoate

ethyl (E,2S,5R)-5-acetyloxy-2-ethylhex-3-enoate (PubChem CID 102407304) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl (E,2S,5R)-5-acetyloxy-2-ethylhex-3-enoate.

Molecular Properties

Compound Nameethyl (E,2S,5R)-5-acetyloxy-2-ethylhex-3-enoate
PubChem CID102407304
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl (E,2S,5R)-5-acetyloxy-2-ethylhex-3-enoate
SMILESCCOC(=O)[C@H](/C=C/[C@@H](C)OC(C)=O)CC
InChIInChI=1S/C12H20O4/c1-5-11(12(14)15-6-2)8-7-9(3)16-10(4)13/h7-9,11H,5-6H2,1-4H3/b8-7+/t9-,11+/m1/s1
InChIKeyQTWXQPCCFMDHNE-KLCSSHHSSA-N
XLogP2.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-2-HEXENYL BUTYRATE
CID 5352461
Neryl isovalerate
CID 6429039
Geranyl 2-methylbutyrate
CID 6437648
Geranyl isovalerate
CID 5362830
Hex-2-enyl butyrate
CID 104485
2-Hexenyl 2-methylbutyrate, (2E)-
CID 5352459
2-Hexenyl isovalerate (2E)-
CID 5352460
Hept-2-enyl isovalerate
CID 3023610
HEPT-2-enyl isovalerate, (2E)-
CID 6366434
Neryl 2-methylbutanoate
CID 6429034
Butanoic acid, 3-methyl-, (2E)-3,7-dimethyl-2,6-octadienyl ester
CID 19802
Hex-2-enyl 3-methylbutanoate
CID 111525

Frequently Asked Questions

What is the IUPAC name of ethyl (E,2S,5R)-5-acetyloxy-2-ethylhex-3-enoate?
The IUPAC name of ethyl (E,2S,5R)-5-acetyloxy-2-ethylhex-3-enoate (CID 102407304) is ethyl (E,2S,5R)-5-acetyloxy-2-ethylhex-3-enoate.
What is the SMILES notation for ethyl (E,2S,5R)-5-acetyloxy-2-ethylhex-3-enoate?
The canonical SMILES for ethyl (E,2S,5R)-5-acetyloxy-2-ethylhex-3-enoate is CCOC(=O)[C@H](/C=C/[C@@H](C)OC(C)=O)CC.
What is the InChIKey of ethyl (E,2S,5R)-5-acetyloxy-2-ethylhex-3-enoate?
The InChIKey is QTWXQPCCFMDHNE-KLCSSHHSSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-11(12(14)15-6-2)8-7-9(3)16-10(4)13/h7-9,11H,5-6H2,1-4H3/b8-7+/t9-,11+/m1/s1.
What are the key properties of ethyl (E,2S,5R)-5-acetyloxy-2-ethylhex-3-enoate?
ethyl (E,2S,5R)-5-acetyloxy-2-ethylhex-3-enoate has a molecular weight of 228.29 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2S,5R)-5-acetyloxy-2-ethylhex-3-enoate is sourced from PubChem (CID 102407304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).