methyl (2E,4E)-5-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoate

C13H18O5 — CID 11207526

IUPACmethyl (2E,4E)-5-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoate
SMILESCOC(=O)/C=C/C=C(\C)[C@@H]1OC(C)(C)O[C@H]1C=O
InChIInChI=1S/C13H18O5/c1-9(6-5-7-11(15)16-4)12-10(8-14)17-13(2,3)18-12/h5-8,10,12H,1-4H3/b7-5+,9-6+/t10-,12-/m0/s1
InChIKeyQEQUZJJZGCEYOZ-DZLFQXEVSA-N
MW254.28 g/mol
LogP1.38
Rot. Bonds4

About methyl (2E,4E)-5-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoate

methyl (2E,4E)-5-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoate (PubChem CID 11207526) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl (2E,4E)-5-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-5-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoate
PubChem CID11207526
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namemethyl (2E,4E)-5-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoate
SMILESCOC(=O)/C=C/C=C(\C)[C@@H]1OC(C)(C)O[C@H]1C=O
InChIInChI=1S/C13H18O5/c1-9(6-5-7-11(15)16-4)12-10(8-14)17-13(2,3)18-12/h5-8,10,12H,1-4H3/b7-5+,9-6+/t10-,12-/m0/s1
InChIKeyQEQUZJJZGCEYOZ-DZLFQXEVSA-N
XLogP1.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

[(1S,5R)-5-acetyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] acetate
CID 10879166
ethyl (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 44138400
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
2-[(4R,5R)-2,2,5-trimethyl-5-[(E)-2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-1,3-dioxolan-4-yl]acetaldehyde
CID 24859317
Methyl (z)-3-[(4s,5s)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 129748885
Methyl (e)-3-[(4s,5s)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 129749391
ethyl (Z)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 134855261
(4S,5R)-4,5-bis(methoxymethoxy)-3-[(E)-prop-1-enyl]cyclopent-2-en-1-one
CID 134895890
tert-butyl (E)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 135077776
ethyl (E)-4-[(4R,5R)-2,2-dimethyl-5-prop-2-enoyl-1,3-dioxolan-4-yl]but-2-enoate
CID 138967706
[5-acetyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] acetate
CID 46192636

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-5-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-5-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoate (CID 11207526) is methyl (2E,4E)-5-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-5-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-5-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoate is COC(=O)/C=C/C=C(\C)[C@@H]1OC(C)(C)O[C@H]1C=O.
What is the InChIKey of methyl (2E,4E)-5-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoate?
The InChIKey is QEQUZJJZGCEYOZ-DZLFQXEVSA-N. The full InChI is InChI=1S/C13H18O5/c1-9(6-5-7-11(15)16-4)12-10(8-14)17-13(2,3)18-12/h5-8,10,12H,1-4H3/b7-5+,9-6+/t10-,12-/m0/s1.
What are the key properties of methyl (2E,4E)-5-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoate?
methyl (2E,4E)-5-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoate has a molecular weight of 254.28 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-5-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoate is sourced from PubChem (CID 11207526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).