(4R,5S)-5-[(1S)-1-methoxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

C11H18O4 — CID 11600959

IUPAC(4R,5S)-5-[(1S)-1-methoxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESC=CC[C@H](OC)[C@@H]1OC(C)(C)O[C@H]1C=O
InChIInChI=1S/C11H18O4/c1-5-6-8(13-4)10-9(7-12)14-11(2,3)15-10/h5,7-10H,1,6H2,2-4H3/t8-,9-,10-/m0/s1
InChIKeyZFFSHFQTOKXNFY-GUBZILKMSA-N
MW214.26 g/mol
LogP1.30
Rot. Bonds5

About (4R,5S)-5-[(1S)-1-methoxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

(4R,5S)-5-[(1S)-1-methoxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 11600959) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is (4R,5S)-5-[(1S)-1-methoxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4R,5S)-5-[(1S)-1-methoxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
PubChem CID11600959
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name(4R,5S)-5-[(1S)-1-methoxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESC=CC[C@H](OC)[C@@H]1OC(C)(C)O[C@H]1C=O
InChIInChI=1S/C11H18O4/c1-5-6-8(13-4)10-9(7-12)14-11(2,3)15-10/h5,7-10H,1,6H2,2-4H3/t8-,9-,10-/m0/s1
InChIKeyZFFSHFQTOKXNFY-GUBZILKMSA-N
XLogP1.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.30
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'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-[(1S)-1-methoxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4R,5S)-5-[(1S)-1-methoxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (CID 11600959) is (4R,5S)-5-[(1S)-1-methoxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4R,5S)-5-[(1S)-1-methoxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4R,5S)-5-[(1S)-1-methoxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is C=CC[C@H](OC)[C@@H]1OC(C)(C)O[C@H]1C=O.
What is the InChIKey of (4R,5S)-5-[(1S)-1-methoxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is ZFFSHFQTOKXNFY-GUBZILKMSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-6-8(13-4)10-9(7-12)14-11(2,3)15-10/h5,7-10H,1,6H2,2-4H3/t8-,9-,10-/m0/s1.
What are the key properties of (4R,5S)-5-[(1S)-1-methoxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
(4R,5S)-5-[(1S)-1-methoxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 214.26 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-[(1S)-1-methoxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 11600959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).