3-[(4S,5R)-2,2-dimethyl-5-propa-1,2-dienyl-1,3-dioxolan-4-yl]propanal

C11H16O3 — CID 89274362

IUPAC3-[(4S,5R)-2,2-dimethyl-5-propa-1,2-dienyl-1,3-dioxolan-4-yl]propanal
SMILESC=C=C[C@H]1OC(C)(C)O[C@H]1CCC=O
InChIInChI=1S/C11H16O3/c1-4-6-9-10(7-5-8-12)14-11(2,3)13-9/h6,8-10H,1,5,7H2,2-3H3/t9-,10+/m1/s1
InChIKeyBEXOGGJBZRUMOK-ZJUUUORDSA-N
MW196.25 g/mol
LogP1.83
Rot. Bonds4

About 3-[(4S,5R)-2,2-dimethyl-5-propa-1,2-dienyl-1,3-dioxolan-4-yl]propanal

3-[(4S,5R)-2,2-dimethyl-5-propa-1,2-dienyl-1,3-dioxolan-4-yl]propanal (PubChem CID 89274362) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-[(4S,5R)-2,2-dimethyl-5-propa-1,2-dienyl-1,3-dioxolan-4-yl]propanal.

Molecular Properties

Compound Name3-[(4S,5R)-2,2-dimethyl-5-propa-1,2-dienyl-1,3-dioxolan-4-yl]propanal
PubChem CID89274362
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name3-[(4S,5R)-2,2-dimethyl-5-propa-1,2-dienyl-1,3-dioxolan-4-yl]propanal
SMILESC=C=C[C@H]1OC(C)(C)O[C@H]1CCC=O
InChIInChI=1S/C11H16O3/c1-4-6-9-10(7-5-8-12)14-11(2,3)13-9/h6,8-10H,1,5,7H2,2-3H3/t9-,10+/m1/s1
InChIKeyBEXOGGJBZRUMOK-ZJUUUORDSA-N
XLogP1.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(4S,5R)-2,2-dimethyl-5-propa-1,2-dienyl-1,3-dioxolan-4-yl]propanal with MolForge

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Related Compounds

4-(2-Ethenyl-1,3-dioxolan-2-yl)butanal
CID 13866735
3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanal
CID 17748150
4,5-(Dimethylmethylenedioxy)-3-methoxymethoxy-6-heptenal
CID 19010974
4,5-(Dimethylmethylenedioxy)-3-(1-ethoxyethoxy)-6-heptenal
CID 19011012
4-(2,2-Dimethyl-1,3-dioxolan-4-yl)pent-4-enal
CID 89249961
5-[2,2-Dimethyl-5-(2-oxoethenyl)-1,3-dioxolan-4-yl]pentanal
CID 140333746
3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanal
CID 11263891
3-(5-Ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanal
CID 21061822
3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)propanal
CID 102505993

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5R)-2,2-dimethyl-5-propa-1,2-dienyl-1,3-dioxolan-4-yl]propanal?
The IUPAC name of 3-[(4S,5R)-2,2-dimethyl-5-propa-1,2-dienyl-1,3-dioxolan-4-yl]propanal (CID 89274362) is 3-[(4S,5R)-2,2-dimethyl-5-propa-1,2-dienyl-1,3-dioxolan-4-yl]propanal.
What is the SMILES notation for 3-[(4S,5R)-2,2-dimethyl-5-propa-1,2-dienyl-1,3-dioxolan-4-yl]propanal?
The canonical SMILES for 3-[(4S,5R)-2,2-dimethyl-5-propa-1,2-dienyl-1,3-dioxolan-4-yl]propanal is C=C=C[C@H]1OC(C)(C)O[C@H]1CCC=O.
What is the InChIKey of 3-[(4S,5R)-2,2-dimethyl-5-propa-1,2-dienyl-1,3-dioxolan-4-yl]propanal?
The InChIKey is BEXOGGJBZRUMOK-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-6-9-10(7-5-8-12)14-11(2,3)13-9/h6,8-10H,1,5,7H2,2-3H3/t9-,10+/m1/s1.
What are the key properties of 3-[(4S,5R)-2,2-dimethyl-5-propa-1,2-dienyl-1,3-dioxolan-4-yl]propanal?
3-[(4S,5R)-2,2-dimethyl-5-propa-1,2-dienyl-1,3-dioxolan-4-yl]propanal has a molecular weight of 196.25 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,5R)-2,2-dimethyl-5-propa-1,2-dienyl-1,3-dioxolan-4-yl]propanal is sourced from PubChem (CID 89274362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).