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

C12H18O4 — CID 121001259

IUPAC(E,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-prop-2-enoxybut-2-enal
SMILESC=CCO[C@@H](/C=C/C=O)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C12H18O4/c1-4-8-14-10(6-5-7-13)11-9-15-12(2,3)16-11/h4-7,10-11H,1,8-9H2,2-3H3/b6-5+/t10-,11-/m0/s1
InChIKeyRDCKXPLARKSZOY-PZIAFJOJSA-N
MW226.27 g/mol
LogP1.46
Rot. Bonds6

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

(E,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-prop-2-enoxybut-2-enal (PubChem CID 121001259) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (E,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-prop-2-enoxybut-2-enal.

Molecular Properties

Compound Name(E,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-prop-2-enoxybut-2-enal
PubChem CID121001259
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(E,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-prop-2-enoxybut-2-enal
SMILESC=CCO[C@@H](/C=C/C=O)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C12H18O4/c1-4-8-14-10(6-5-7-13)11-9-15-12(2,3)16-11/h4-7,10-11H,1,8-9H2,2-3H3/b6-5+/t10-,11-/m0/s1
InChIKeyRDCKXPLARKSZOY-PZIAFJOJSA-N
XLogP1.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
tert-butyl (E)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11107107
(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
1,1-Dimethylethyl (2E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-propenoate
CID 14433549
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

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-prop-2-enoxybut-2-enal?
The IUPAC name of (E,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-prop-2-enoxybut-2-enal (CID 121001259) is (E,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-prop-2-enoxybut-2-enal.
What is the SMILES notation for (E,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-prop-2-enoxybut-2-enal?
The canonical SMILES for (E,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-prop-2-enoxybut-2-enal is C=CCO[C@@H](/C=C/C=O)[C@@H]1COC(C)(C)O1.
What is the InChIKey of (E,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-prop-2-enoxybut-2-enal?
The InChIKey is RDCKXPLARKSZOY-PZIAFJOJSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-8-14-10(6-5-7-13)11-9-15-12(2,3)16-11/h4-7,10-11H,1,8-9H2,2-3H3/b6-5+/t10-,11-/m0/s1.
What are the key properties of (E,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-prop-2-enoxybut-2-enal?
(E,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-prop-2-enoxybut-2-enal has a molecular weight of 226.27 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-prop-2-enoxybut-2-enal is sourced from PubChem (CID 121001259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).