(2S)-2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde

C11H18O5 — CID 46895254

IUPAC(2S)-2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1[C@@H](C=O)OCOC
InChIInChI=1S/C11H18O5/c1-5-8-10(16-11(2,3)15-8)9(6-12)14-7-13-4/h5-6,8-10H,1,7H2,2-4H3/t8-,9+,10-/m0/s1
InChIKeyCTUHHDBLSZZEAI-AEJSXWLSSA-N
MW230.26 g/mol
LogP0.88
Rot. Bonds6

About (2S)-2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde

(2S)-2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde (PubChem CID 46895254) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is (2S)-2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde.

Molecular Properties

Compound Name(2S)-2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde
PubChem CID46895254
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name(2S)-2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1[C@@H](C=O)OCOC
InChIInChI=1S/C11H18O5/c1-5-8-10(16-11(2,3)15-8)9(6-12)14-7-13-4/h5-6,8-10H,1,7H2,2-4H3/t8-,9+,10-/m0/s1
InChIKeyCTUHHDBLSZZEAI-AEJSXWLSSA-N
XLogP0.88
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Vlysfroiivaenj-rnfrbkrxsa-
CID 13846565
(4R,5R)-2,2-Dimethyl-5-vinyl-1,3-dioxolane-4-carbaldehyde
CID 10103376
(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 14188253
(4S,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carbaldehyde
CID 24770450
methyl (4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 134860171
Methyl 5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11745333
5-Ethenyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 14188252
4,5-(Dimethylmethylenedioxy)-3-methoxymethoxy-6-heptenal
CID 19010974
4,5-(Dimethylmethylenedioxy)-3-(1-ethoxyethoxy)-6-heptenal
CID 19011012
(5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 57620271
(4S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 57620275
(5R)-5-ethenyl-2,2-diethyl-1,3-dioxolane-4-carbaldehyde
CID 58451170

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde?
The IUPAC name of (2S)-2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde (CID 46895254) is (2S)-2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde.
What is the SMILES notation for (2S)-2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde?
The canonical SMILES for (2S)-2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde is C=C[C@@H]1OC(C)(C)O[C@@H]1[C@@H](C=O)OCOC.
What is the InChIKey of (2S)-2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde?
The InChIKey is CTUHHDBLSZZEAI-AEJSXWLSSA-N. The full InChI is InChI=1S/C11H18O5/c1-5-8-10(16-11(2,3)15-8)9(6-12)14-7-13-4/h5-6,8-10H,1,7H2,2-4H3/t8-,9+,10-/m0/s1.
What are the key properties of (2S)-2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde?
(2S)-2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde has a molecular weight of 230.26 g/mol, XLogP of 0.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde is sourced from PubChem (CID 46895254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).