ethyl (E)-4-(2-propyl-1,3-dioxolan-2-yl)but-2-enoate

C12H20O4 — CID 14505112

IUPACethyl (E)-4-(2-propyl-1,3-dioxolan-2-yl)but-2-enoate
SMILESCCCC1(C/C=C/C(=O)OCC)OCCO1
InChIInChI=1S/C12H20O4/c1-3-7-12(15-9-10-16-12)8-5-6-11(13)14-4-2/h5-6H,3-4,7-10H2,1-2H3/b6-5+
InChIKeyZNSZWLYXGOJCCC-AATRIKPKSA-N
MW228.29 g/mol
LogP2.04
Rot. Bonds6

About ethyl (E)-4-(2-propyl-1,3-dioxolan-2-yl)but-2-enoate

ethyl (E)-4-(2-propyl-1,3-dioxolan-2-yl)but-2-enoate (PubChem CID 14505112) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl (E)-4-(2-propyl-1,3-dioxolan-2-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(2-propyl-1,3-dioxolan-2-yl)but-2-enoate
PubChem CID14505112
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl (E)-4-(2-propyl-1,3-dioxolan-2-yl)but-2-enoate
SMILESCCCC1(C/C=C/C(=O)OCC)OCCO1
InChIInChI=1S/C12H20O4/c1-3-7-12(15-9-10-16-12)8-5-6-11(13)14-4-2/h5-6H,3-4,7-10H2,1-2H3/b6-5+
InChIKeyZNSZWLYXGOJCCC-AATRIKPKSA-N
XLogP2.04
TPSA44.76 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 ≤ 52.04
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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Related Compounds

ethyl (Z)-pent-2-enoate
CID 11332473
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (E)-5-(1,4-dioxaspiro[4.5]decan-6-yl)pent-2-enoate
CID 10423166
CID 88935582
CID 88935582
ethyl (E)-4-[(3'aR,7'aS)-spiro[1,3-dioxolane-2,5'-3,3a,4,6,7,7a-hexahydro-2H-1-benzofuran]-2'-yl]but-2-enoate
CID 59054888
ethyl 4-chlorobut-2-enoate
CID 71354151
ethyl 6-methylhepta-2,5-dienoate
CID 71346982
ethyl 4-(oxan-4-yl)but-2-enoate
CID 68938273
ethyl (E)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 11736033
ethyl hepta-2,4-dienoate
CID 54483010
ethyl (E)-5-hydroxypent-2-enoate
CID 13062577
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(2-propyl-1,3-dioxolan-2-yl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(2-propyl-1,3-dioxolan-2-yl)but-2-enoate (CID 14505112) is ethyl (E)-4-(2-propyl-1,3-dioxolan-2-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(2-propyl-1,3-dioxolan-2-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(2-propyl-1,3-dioxolan-2-yl)but-2-enoate is CCCC1(C/C=C/C(=O)OCC)OCCO1.
What is the InChIKey of ethyl (E)-4-(2-propyl-1,3-dioxolan-2-yl)but-2-enoate?
The InChIKey is ZNSZWLYXGOJCCC-AATRIKPKSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-7-12(15-9-10-16-12)8-5-6-11(13)14-4-2/h5-6H,3-4,7-10H2,1-2H3/b6-5+.
What are the key properties of ethyl (E)-4-(2-propyl-1,3-dioxolan-2-yl)but-2-enoate?
ethyl (E)-4-(2-propyl-1,3-dioxolan-2-yl)but-2-enoate has a molecular weight of 228.29 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(2-propyl-1,3-dioxolan-2-yl)but-2-enoate is sourced from PubChem (CID 14505112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).