ethyl (2E)-2-[(3S,4S)-3-hexyl-4-methoxyoxolan-2-ylidene]acetate

C15H26O4 — CID 11459914

IUPACethyl (2E)-2-[(3S,4S)-3-hexyl-4-methoxyoxolan-2-ylidene]acetate
SMILESCCCCCC[C@@H]1/C(=C\C(=O)OCC)OC[C@H]1OC
InChIInChI=1S/C15H26O4/c1-4-6-7-8-9-12-13(10-15(16)18-5-2)19-11-14(12)17-3/h10,12,14H,4-9,11H2,1-3H3/b13-10+/t12-,14-/m1/s1
InChIKeyGOTFNMQNLURSQD-AOSXOHOOSA-N
MW270.37 g/mol
LogP3.07
Rot. Bonds8

About ethyl (2E)-2-[(3S,4S)-3-hexyl-4-methoxyoxolan-2-ylidene]acetate

ethyl (2E)-2-[(3S,4S)-3-hexyl-4-methoxyoxolan-2-ylidene]acetate (PubChem CID 11459914) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is ethyl (2E)-2-[(3S,4S)-3-hexyl-4-methoxyoxolan-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(3S,4S)-3-hexyl-4-methoxyoxolan-2-ylidene]acetate
PubChem CID11459914
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Nameethyl (2E)-2-[(3S,4S)-3-hexyl-4-methoxyoxolan-2-ylidene]acetate
SMILESCCCCCC[C@@H]1/C(=C\C(=O)OCC)OC[C@H]1OC
InChIInChI=1S/C15H26O4/c1-4-6-7-8-9-12-13(10-15(16)18-5-2)19-11-14(12)17-3/h10,12,14H,4-9,11H2,1-3H3/b13-10+/t12-,14-/m1/s1
InChIKeyGOTFNMQNLURSQD-AOSXOHOOSA-N
XLogP3.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

10-Methyldodec-2-en-4-olide
CID 21778198
methyl (2Z)-2-[(3R,5S)-3-ethyl-5-[(E,2R)-2-ethylhex-3-enyl]-5-methyloxolan-2-ylidene]acetate
CID 9994617
methyl (2Z)-2-[(3R,5S)-3-ethyl-5-[(2S)-2-ethylhexyl]-5-methyloxolan-2-ylidene]acetate
CID 10613891
(2S)-2-[(6S)-6-methyloctyl]-2H-uran-5-one
CID 156581188
ethyl (2E)-2-(3-butyloxolan-2-ylidene)acetate
CID 134970385
ethyl (2E)-2-[(3S,4S)-4-methoxy-3-prop-2-enyloxolan-2-ylidene]acetate
CID 11413488
2-Cyclohexyl-4-methoxy-2,3-dihydropyran-6-one
CID 24829159
(2S,3R)-2-cyclohexyl-4-methoxy-3-methyl-2,3-dihydropyran-6-one
CID 101955746
(2-cyclohexyl-5,5-dimethyl-2H-furan-3-yl) acetate
CID 102183559
[(2R)-2-heptyl-5-oxo-2H-furan-3-yl] acetate
CID 102186229
[(2R)-2-cyclohexyl-5-oxo-2H-furan-3-yl] acetate
CID 102186232
(2S)-2-[(2S)-6-methylheptan-2-yl]-2H-furan-5-one
CID 134959821

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(3S,4S)-3-hexyl-4-methoxyoxolan-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[(3S,4S)-3-hexyl-4-methoxyoxolan-2-ylidene]acetate (CID 11459914) is ethyl (2E)-2-[(3S,4S)-3-hexyl-4-methoxyoxolan-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[(3S,4S)-3-hexyl-4-methoxyoxolan-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[(3S,4S)-3-hexyl-4-methoxyoxolan-2-ylidene]acetate is CCCCCC[C@@H]1/C(=C\C(=O)OCC)OC[C@H]1OC.
What is the InChIKey of ethyl (2E)-2-[(3S,4S)-3-hexyl-4-methoxyoxolan-2-ylidene]acetate?
The InChIKey is GOTFNMQNLURSQD-AOSXOHOOSA-N. The full InChI is InChI=1S/C15H26O4/c1-4-6-7-8-9-12-13(10-15(16)18-5-2)19-11-14(12)17-3/h10,12,14H,4-9,11H2,1-3H3/b13-10+/t12-,14-/m1/s1.
What are the key properties of ethyl (2E)-2-[(3S,4S)-3-hexyl-4-methoxyoxolan-2-ylidene]acetate?
ethyl (2E)-2-[(3S,4S)-3-hexyl-4-methoxyoxolan-2-ylidene]acetate has a molecular weight of 270.37 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(3S,4S)-3-hexyl-4-methoxyoxolan-2-ylidene]acetate is sourced from PubChem (CID 11459914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).