methyl (Z)-7-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate

C14H22O5 — CID 11108411

IUPACmethyl (Z)-7-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C14H22O5/c1-14(2)18-11(12(10-15)19-14)8-6-4-5-7-9-13(16)17-3/h4,6,10-12H,5,7-9H2,1-3H3/b6-4-/t11-,12+/m0/s1
InChIKeyINMUOJVETNUSOE-XEGQIGPUSA-N
MW270.32 g/mol
LogP2.00
Rot. Bonds7

About methyl (Z)-7-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate

methyl (Z)-7-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate (PubChem CID 11108411) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is methyl (Z)-7-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate
PubChem CID11108411
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Namemethyl (Z)-7-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C14H22O5/c1-14(2)18-11(12(10-15)19-14)8-6-4-5-7-9-13(16)17-3/h4,6,10-12H,5,7-9H2,1-3H3/b6-4-/t11-,12+/m0/s1
InChIKeyINMUOJVETNUSOE-XEGQIGPUSA-N
XLogP2.00
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (Z)-7-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate with MolForge

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Related Compounds

(4S,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carbaldehyde
CID 24770450
methyl (E)-3-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 12996486
(4S,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolane-4-carbaldehyde
CID 10922676
(4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carbaldehyde
CID 59482149
methyl (Z)-6-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate
CID 71519280
2,2-Dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carbaldehyde
CID 123665066
Methyl 5-(2-ethylidenepent-3-enyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 123690548
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate
CID 134450531
(4S,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolane-4-carbaldehyde
CID 176680497
methyl (5S)-5-[(Z)-but-2-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 176937357
(4R,5S)-5-[(E)-dec-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 178179083
ethyl (Z)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)hept-5-enoate
CID 10682522

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate (CID 11108411) is methyl (Z)-7-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate is COC(=O)CCC/C=C\C[C@@H]1OC(C)(C)O[C@@H]1C=O.
What is the InChIKey of methyl (Z)-7-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate?
The InChIKey is INMUOJVETNUSOE-XEGQIGPUSA-N. The full InChI is InChI=1S/C14H22O5/c1-14(2)18-11(12(10-15)19-14)8-6-4-5-7-9-13(16)17-3/h4,6,10-12H,5,7-9H2,1-3H3/b6-4-/t11-,12+/m0/s1.
What are the key properties of methyl (Z)-7-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate?
methyl (Z)-7-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate has a molecular weight of 270.32 g/mol, XLogP of 2.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate is sourced from PubChem (CID 11108411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).