ethyl (2E)-2-[(5S)-5-butan-2-yl-1,3-dioxolan-4-ylidene]acetate

C11H18O4 — CID 12037492

IUPACethyl (2E)-2-[(5S)-5-butan-2-yl-1,3-dioxolan-4-ylidene]acetate
SMILESCCOC(=O)/C=C1/OCO[C@H]1C(C)CC
InChIInChI=1S/C11H18O4/c1-4-8(3)11-9(14-7-15-11)6-10(12)13-5-2/h6,8,11H,4-5,7H2,1-3H3/b9-6+/t8?,11-/m0/s1
InChIKeyCECBFQIYUDIJOO-RMHOYKNBSA-N
MW214.26 g/mol
LogP1.85
Rot. Bonds4

About ethyl (2E)-2-[(5S)-5-butan-2-yl-1,3-dioxolan-4-ylidene]acetate

ethyl (2E)-2-[(5S)-5-butan-2-yl-1,3-dioxolan-4-ylidene]acetate (PubChem CID 12037492) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl (2E)-2-[(5S)-5-butan-2-yl-1,3-dioxolan-4-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(5S)-5-butan-2-yl-1,3-dioxolan-4-ylidene]acetate
PubChem CID12037492
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl (2E)-2-[(5S)-5-butan-2-yl-1,3-dioxolan-4-ylidene]acetate
SMILESCCOC(=O)/C=C1/OCO[C@H]1C(C)CC
InChIInChI=1S/C11H18O4/c1-4-8(3)11-9(14-7-15-11)6-10(12)13-5-2/h6,8,11H,4-5,7H2,1-3H3/b9-6+/t8?,11-/m0/s1
InChIKeyCECBFQIYUDIJOO-RMHOYKNBSA-N
XLogP1.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(5S)-5-butan-2-yl-1,3-dioxolan-4-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[(5S)-5-butan-2-yl-1,3-dioxolan-4-ylidene]acetate (CID 12037492) is ethyl (2E)-2-[(5S)-5-butan-2-yl-1,3-dioxolan-4-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[(5S)-5-butan-2-yl-1,3-dioxolan-4-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[(5S)-5-butan-2-yl-1,3-dioxolan-4-ylidene]acetate is CCOC(=O)/C=C1/OCO[C@H]1C(C)CC.
What is the InChIKey of ethyl (2E)-2-[(5S)-5-butan-2-yl-1,3-dioxolan-4-ylidene]acetate?
The InChIKey is CECBFQIYUDIJOO-RMHOYKNBSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-8(3)11-9(14-7-15-11)6-10(12)13-5-2/h6,8,11H,4-5,7H2,1-3H3/b9-6+/t8?,11-/m0/s1.
What are the key properties of ethyl (2E)-2-[(5S)-5-butan-2-yl-1,3-dioxolan-4-ylidene]acetate?
ethyl (2E)-2-[(5S)-5-butan-2-yl-1,3-dioxolan-4-ylidene]acetate has a molecular weight of 214.26 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(5S)-5-butan-2-yl-1,3-dioxolan-4-ylidene]acetate is sourced from PubChem (CID 12037492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).