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

C8H12O3 — CID 11159449

IUPAC(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal
SMILESCC1(OC[C@@H](O1)/C=C\C=O)C
InChIInChI=1S/C8H12O3/c1-8(2)10-6-7(11-8)4-3-5-9/h3-5,7H,6H2,1-2H3/b4-3-/t7-/m0/s1
InChIKeyWVXUAVWQSVCSQF-AVALRIAPSA-N
MW156.18 g/mol
LogP0.20
Rot. Bonds2

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

(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal (PubChem CID 11159449) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal.

Molecular Properties

Compound Name(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal
PubChem CID11159449
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal
SMILESCC1(OC[C@@H](O1)/C=C\C=O)C
InChIInChI=1S/C8H12O3/c1-8(2)10-6-7(11-8)4-3-5-9/h3-5,7H,6H2,1-2H3/b4-3-/t7-/m0/s1
InChIKeyWVXUAVWQSVCSQF-AVALRIAPSA-N
XLogP0.20
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity172

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal with MolForge

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Related Compounds

3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid
CID 23563702
(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 (2Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10012651
Ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-YL]prop-2-enoate
CID 2724857
tert-butyl (E)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11107107
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 (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal?
The IUPAC name of (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal (CID 11159449) is (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal.
What is the SMILES notation for (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal?
The canonical SMILES for (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal is CC1(OC[C@@H](O1)/C=C\C=O)C.
What is the InChIKey of (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal?
The InChIKey is WVXUAVWQSVCSQF-AVALRIAPSA-N. The full InChI is InChI=1S/C8H12O3/c1-8(2)10-6-7(11-8)4-3-5-9/h3-5,7H,6H2,1-2H3/b4-3-/t7-/m0/s1.
What are the key properties of (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal?
(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal has a molecular weight of 156.18 g/mol, XLogP of 0.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal is sourced from PubChem (CID 11159449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).