methyl (E)-4-[(4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoate

C11H16O5 — CID 10922259

IUPACmethyl (E)-4-[(4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoate
SMILESCOC(=O)C/C=C/[C@H]1OC(C)(C)O[C@H]1C=O
InChIInChI=1S/C11H16O5/c1-11(2)15-8(9(7-12)16-11)5-4-6-10(13)14-3/h4-5,7-9H,6H2,1-3H3/b5-4+/t8-,9+/m1/s1
InChIKeySRQRPBBNGUGUMI-VJIGKBMESA-N
MW228.24 g/mol
LogP0.82
Rot. Bonds4

About methyl (E)-4-[(4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoate

methyl (E)-4-[(4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoate (PubChem CID 10922259) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is methyl (E)-4-[(4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoate
PubChem CID10922259
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namemethyl (E)-4-[(4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoate
SMILESCOC(=O)C/C=C/[C@H]1OC(C)(C)O[C@H]1C=O
InChIInChI=1S/C11H16O5/c1-11(2)15-8(9(7-12)16-11)5-4-6-10(13)14-3/h4-5,7-9H,6H2,1-3H3/b5-4+/t8-,9+/m1/s1
InChIKeySRQRPBBNGUGUMI-VJIGKBMESA-N
XLogP0.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E)-4-[(4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
ethyl (Z)-3-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11299489
methyl (E)-3-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 12996486
methyl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate
CID 14381464
methyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate
CID 14381465
ethyl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate
CID 14381467
ethyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate
CID 14381468
propan-2-yl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate
CID 14381470
propan-2-yl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate
CID 14381471
tert-butyl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate
CID 14381473

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoate?
The IUPAC name of methyl (E)-4-[(4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoate (CID 10922259) is methyl (E)-4-[(4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoate.
What is the SMILES notation for methyl (E)-4-[(4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoate?
The canonical SMILES for methyl (E)-4-[(4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoate is COC(=O)C/C=C/[C@H]1OC(C)(C)O[C@H]1C=O.
What is the InChIKey of methyl (E)-4-[(4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoate?
The InChIKey is SRQRPBBNGUGUMI-VJIGKBMESA-N. The full InChI is InChI=1S/C11H16O5/c1-11(2)15-8(9(7-12)16-11)5-4-6-10(13)14-3/h4-5,7-9H,6H2,1-3H3/b5-4+/t8-,9+/m1/s1.
What are the key properties of methyl (E)-4-[(4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoate?
methyl (E)-4-[(4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoate has a molecular weight of 228.24 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoate is sourced from PubChem (CID 10922259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).