ethyl (2E)-2-[(3S,4S)-4-methoxy-3-prop-2-enyloxolan-2-ylidene]acetate

C12H18O4 — CID 11413488

IUPACethyl (2E)-2-[(3S,4S)-4-methoxy-3-prop-2-enyloxolan-2-ylidene]acetate
SMILESC=CC[C@@H]1/C(=C\C(=O)OCC)OC[C@H]1OC
InChIInChI=1S/C12H18O4/c1-4-6-9-10(7-12(13)15-5-2)16-8-11(9)14-3/h4,7,9,11H,1,5-6,8H2,2-3H3/b10-7+/t9-,11-/m1/s1
InChIKeyNKFGEVAQSMLPMD-DHJNVWGISA-N
MW226.27 g/mol
LogP1.67
Rot. Bonds5

About ethyl (2E)-2-[(3S,4S)-4-methoxy-3-prop-2-enyloxolan-2-ylidene]acetate

ethyl (2E)-2-[(3S,4S)-4-methoxy-3-prop-2-enyloxolan-2-ylidene]acetate (PubChem CID 11413488) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is ethyl (2E)-2-[(3S,4S)-4-methoxy-3-prop-2-enyloxolan-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(3S,4S)-4-methoxy-3-prop-2-enyloxolan-2-ylidene]acetate
PubChem CID11413488
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameethyl (2E)-2-[(3S,4S)-4-methoxy-3-prop-2-enyloxolan-2-ylidene]acetate
SMILESC=CC[C@@H]1/C(=C\C(=O)OCC)OC[C@H]1OC
InChIInChI=1S/C12H18O4/c1-4-6-9-10(7-12(13)15-5-2)16-8-11(9)14-3/h4,7,9,11H,1,5-6,8H2,2-3H3/b10-7+/t9-,11-/m1/s1
InChIKeyNKFGEVAQSMLPMD-DHJNVWGISA-N
XLogP1.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E)-2-[(3S,4S)-4-methoxy-3-methyloxolan-2-ylidene]acetate
CID 11286887
2(5H)-Furanone, 5-(3-butenyl)-4-methoxy-
CID 11480668
ethyl (2E)-2-(3-ethyloxolan-2-ylidene)acetate
CID 11593550
methyl (2E)-2-[(3S,4R)-3,4-dimethoxyoxolan-2-ylidene]acetate
CID 11788906
ethyl (E,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-2-enoate
CID 12164129
ethyl (2E)-2-[5-[(E)-prop-1-enyl]oxolan-2-ylidene]acetate
CID 13624393
methyl (2E)-2-[(3R,4R)-4-methoxy-3-methyloxolan-2-ylidene]acetate
CID 15923539
methyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate
CID 101144102
(2S,3R)-4-methoxy-3-methyl-2-propan-2-yl-2,3-dihydropyran-6-one
CID 101955745
[(2R)-2-(2-methylpropyl)-5-oxo-2H-furan-3-yl] acetate
CID 102186231
(5R)-4-but-3-enoxy-5-but-3-enyl-5-methylfuran-2-one
CID 122218283
ethyl (2E)-2-[5-[(Z)-prop-1-enyl]oxolan-2-ylidene]acetate
CID 134981199

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(3S,4S)-4-methoxy-3-prop-2-enyloxolan-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[(3S,4S)-4-methoxy-3-prop-2-enyloxolan-2-ylidene]acetate (CID 11413488) is ethyl (2E)-2-[(3S,4S)-4-methoxy-3-prop-2-enyloxolan-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[(3S,4S)-4-methoxy-3-prop-2-enyloxolan-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[(3S,4S)-4-methoxy-3-prop-2-enyloxolan-2-ylidene]acetate is C=CC[C@@H]1/C(=C\C(=O)OCC)OC[C@H]1OC.
What is the InChIKey of ethyl (2E)-2-[(3S,4S)-4-methoxy-3-prop-2-enyloxolan-2-ylidene]acetate?
The InChIKey is NKFGEVAQSMLPMD-DHJNVWGISA-N. The full InChI is InChI=1S/C12H18O4/c1-4-6-9-10(7-12(13)15-5-2)16-8-11(9)14-3/h4,7,9,11H,1,5-6,8H2,2-3H3/b10-7+/t9-,11-/m1/s1.
What are the key properties of ethyl (2E)-2-[(3S,4S)-4-methoxy-3-prop-2-enyloxolan-2-ylidene]acetate?
ethyl (2E)-2-[(3S,4S)-4-methoxy-3-prop-2-enyloxolan-2-ylidene]acetate has a molecular weight of 226.27 g/mol, XLogP of 1.67, 5 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)-4-methoxy-3-prop-2-enyloxolan-2-ylidene]acetate is sourced from PubChem (CID 11413488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).