ethyl 2-[2-[(E)-4-cyclopropylbut-3-enyl]-1,3-dioxolan-2-yl]acetate

C14H22O4 — CID 10060876

IUPACethyl 2-[2-[(E)-4-cyclopropylbut-3-enyl]-1,3-dioxolan-2-yl]acetate
SMILESCCOC(=O)CC1(CC/C=C/C2CC2)OCCO1
InChIInChI=1S/C14H22O4/c1-2-16-13(15)11-14(17-9-10-18-14)8-4-3-5-12-6-7-12/h3,5,12H,2,4,6-11H2,1H3/b5-3+
InChIKeyZYGWJHFRDRCWAH-HWKANZROSA-N
MW254.33 g/mol
LogP2.43
Rot. Bonds7

About ethyl 2-[2-[(E)-4-cyclopropylbut-3-enyl]-1,3-dioxolan-2-yl]acetate

ethyl 2-[2-[(E)-4-cyclopropylbut-3-enyl]-1,3-dioxolan-2-yl]acetate (PubChem CID 10060876) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl 2-[2-[(E)-4-cyclopropylbut-3-enyl]-1,3-dioxolan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(E)-4-cyclopropylbut-3-enyl]-1,3-dioxolan-2-yl]acetate
PubChem CID10060876
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Nameethyl 2-[2-[(E)-4-cyclopropylbut-3-enyl]-1,3-dioxolan-2-yl]acetate
SMILESCCOC(=O)CC1(CC/C=C/C2CC2)OCCO1
InChIInChI=1S/C14H22O4/c1-2-16-13(15)11-14(17-9-10-18-14)8-4-3-5-12-6-7-12/h3,5,12H,2,4,6-11H2,1H3/b5-3+
InChIKeyZYGWJHFRDRCWAH-HWKANZROSA-N
XLogP2.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.43
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

Ethyl 1,4-dioxaspiro[4.5]dec-7-ene-6-carboxylate
CID 11789092
Ethyl 2-(2-but-3-enyl-1,3-dioxolan-2-yl)acetate
CID 14545747
methyl (6R)-6-methyl-1,4-dioxaspiro[4.5]dec-7-ene-6-carboxylate
CID 11701289
ethyl (3aR,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 70952287
ethyl (3aR,7aS)-2,2-diethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 70952400
Ethyl 2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 77967838
Ethyl 2,2-diethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 77967893
Ethyl 2-[2-(2-methylbut-3-enyl)-1,3-dioxolan-2-yl]acetate
CID 174432248
2-[2-[(E)-4-cyclopropylbut-3-enyl]-1,3-dioxolan-2-yl]acetic acid
CID 9991278
ethyl 2-[2-[(Z)-4-cyclopropylbut-3-enyl]-1,3-dioxolan-2-yl]acetate
CID 10060877
2-[2-[(Z)-4-cyclopropylbut-3-enyl]-1,3-dioxolan-2-yl]acetic acid
CID 10466253
(3aS,6S,8Z,11aS)-2,2,6-trimethyl-3a,6,7,10,11,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-4-one
CID 11149153

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(E)-4-cyclopropylbut-3-enyl]-1,3-dioxolan-2-yl]acetate?
The IUPAC name of ethyl 2-[2-[(E)-4-cyclopropylbut-3-enyl]-1,3-dioxolan-2-yl]acetate (CID 10060876) is ethyl 2-[2-[(E)-4-cyclopropylbut-3-enyl]-1,3-dioxolan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(E)-4-cyclopropylbut-3-enyl]-1,3-dioxolan-2-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(E)-4-cyclopropylbut-3-enyl]-1,3-dioxolan-2-yl]acetate is CCOC(=O)CC1(CC/C=C/C2CC2)OCCO1.
What is the InChIKey of ethyl 2-[2-[(E)-4-cyclopropylbut-3-enyl]-1,3-dioxolan-2-yl]acetate?
The InChIKey is ZYGWJHFRDRCWAH-HWKANZROSA-N. The full InChI is InChI=1S/C14H22O4/c1-2-16-13(15)11-14(17-9-10-18-14)8-4-3-5-12-6-7-12/h3,5,12H,2,4,6-11H2,1H3/b5-3+.
What are the key properties of ethyl 2-[2-[(E)-4-cyclopropylbut-3-enyl]-1,3-dioxolan-2-yl]acetate?
ethyl 2-[2-[(E)-4-cyclopropylbut-3-enyl]-1,3-dioxolan-2-yl]acetate has a molecular weight of 254.33 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(E)-4-cyclopropylbut-3-enyl]-1,3-dioxolan-2-yl]acetate is sourced from PubChem (CID 10060876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).