ethyl (E)-5-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]pent-4-enoate

C14H24O4 — CID 42612526

IUPACethyl (E)-5-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]pent-4-enoate
SMILESCCOC(=O)CC/C=C/[C@H]1COC(CC)(CC)O1
InChIInChI=1S/C14H24O4/c1-4-14(5-2)17-11-12(18-14)9-7-8-10-13(15)16-6-3/h7,9,12H,4-6,8,10-11H2,1-3H3/b9-7+/t12-/m0/s1
InChIKeyNZXPLQVHAOVRTF-CRALRDPISA-N
MW256.34 g/mol
LogP2.82
Rot. Bonds7

About ethyl (E)-5-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]pent-4-enoate

ethyl (E)-5-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]pent-4-enoate (PubChem CID 42612526) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is ethyl (E)-5-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]pent-4-enoate.

Molecular Properties

Compound Nameethyl (E)-5-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]pent-4-enoate
PubChem CID42612526
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Nameethyl (E)-5-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]pent-4-enoate
SMILESCCOC(=O)CC/C=C/[C@H]1COC(CC)(CC)O1
InChIInChI=1S/C14H24O4/c1-4-14(5-2)17-11-12(18-14)9-7-8-10-13(15)16-6-3/h7,9,12H,4-6,8,10-11H2,1-3H3/b9-7+/t12-/m0/s1
InChIKeyNZXPLQVHAOVRTF-CRALRDPISA-N
XLogP2.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.82
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

(S,E)-Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 6364657
Ethyl (R)-(-)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-trans-2-propenoate
CID 7269394
(S,Z)-Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 11367648
ethyl (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 11458548
(3aR,4R,10E,11aS)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 11230965
methyl (Z)-7-[(4S,5R)-2,2-dimethyl-5-[(1Z,3E,5E)-undeca-1,3,5-trienyl]-1,3-dioxolan-4-yl]hept-5-enoate
CID 15755905
(3aR,4R,10Z,11aS)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 23649866
Ethyl (S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 2724857
[(1S,4R)-4-butanoyloxycyclopent-2-en-1-yl] butanoate
CID 13987435
[(E)-6-(2-methyl-1,3-dioxolan-2-yl)hex-5-enyl] acetate
CID 58918258
ethyl (E)-3-[5-[(E)-3-ethoxy-3-oxo-prop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 5468983
Ethyl 6-ethoxy-3,6-dihydro-2H-pyran-2-carboxylate
CID 557312

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]pent-4-enoate?
The IUPAC name of ethyl (E)-5-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]pent-4-enoate (CID 42612526) is ethyl (E)-5-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]pent-4-enoate.
What is the SMILES notation for ethyl (E)-5-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]pent-4-enoate?
The canonical SMILES for ethyl (E)-5-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]pent-4-enoate is CCOC(=O)CC/C=C/[C@H]1COC(CC)(CC)O1.
What is the InChIKey of ethyl (E)-5-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]pent-4-enoate?
The InChIKey is NZXPLQVHAOVRTF-CRALRDPISA-N. The full InChI is InChI=1S/C14H24O4/c1-4-14(5-2)17-11-12(18-14)9-7-8-10-13(15)16-6-3/h7,9,12H,4-6,8,10-11H2,1-3H3/b9-7+/t12-/m0/s1.
What are the key properties of ethyl (E)-5-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]pent-4-enoate?
ethyl (E)-5-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]pent-4-enoate has a molecular weight of 256.34 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]pent-4-enoate is sourced from PubChem (CID 42612526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).