(E)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal

C10H14O3 — CID 102327311

IUPAC(E)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal
SMILESC=C[C@@H]1OC(C)(C)O[C@H]1/C=C/C=O
InChIInChI=1S/C10H14O3/c1-4-8-9(6-5-7-11)13-10(2,3)12-8/h4-9H,1H2,2-3H3/b6-5+/t8-,9-/m0/s1
InChIKeyMZFPABCUUCXGCH-MUNZNRDXSA-N
MW182.22 g/mol
LogP1.45
Rot. Bonds3

About (E)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal

(E)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal (PubChem CID 102327311) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (E)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal
PubChem CID102327311
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(E)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal
SMILESC=C[C@@H]1OC(C)(C)O[C@H]1/C=C/C=O
InChIInChI=1S/C10H14O3/c1-4-8-9(6-5-7-11)13-10(2,3)12-8/h4-9H,1H2,2-3H3/b6-5+/t8-,9-/m0/s1
InChIKeyMZFPABCUUCXGCH-MUNZNRDXSA-N
XLogP1.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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
Methyl (S)-(+)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-trans-2-propenoate
CID 10921229
(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
Methyl (S)-(+)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-cis-2-propenoate
CID 10012651
Ethyl (S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 2724857
(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal
CID 11159449
4-(2,2-Dimethyl-1,3-dioxolan-4-yl)but-3-en-2-one
CID 12861738
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 3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 5363635
methyl (Z)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enoate
CID 5363642

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal?
The IUPAC name of (E)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal (CID 102327311) is (E)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal?
The canonical SMILES for (E)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal is C=C[C@@H]1OC(C)(C)O[C@H]1/C=C/C=O.
What is the InChIKey of (E)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal?
The InChIKey is MZFPABCUUCXGCH-MUNZNRDXSA-N. The full InChI is InChI=1S/C10H14O3/c1-4-8-9(6-5-7-11)13-10(2,3)12-8/h4-9H,1H2,2-3H3/b6-5+/t8-,9-/m0/s1.
What are the key properties of (E)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal?
(E)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal has a molecular weight of 182.22 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal is sourced from PubChem (CID 102327311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).