(Z,4S)-4-(methoxymethoxy)-5-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pent-2-enal

C13H22O5 — CID 54590033

IUPAC(Z,4S)-4-(methoxymethoxy)-5-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pent-2-enal
SMILESCOCO[C@H](/C=C\C=O)C[C@@H]1OC(C)(C)O[C@H]1C
InChIInChI=1S/C13H22O5/c1-10-12(18-13(2,3)17-10)8-11(6-5-7-14)16-9-15-4/h5-7,10-12H,8-9H2,1-4H3/b6-5-/t10-,11+,12-/m0/s1
InChIKeyFEGSQLUBMYBIOS-AKVLOFAVSA-N
MW258.31 g/mol
LogP1.66
Rot. Bonds7

About (Z,4S)-4-(methoxymethoxy)-5-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pent-2-enal

(Z,4S)-4-(methoxymethoxy)-5-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pent-2-enal (PubChem CID 54590033) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is (Z,4S)-4-(methoxymethoxy)-5-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pent-2-enal.

Molecular Properties

Compound Name(Z,4S)-4-(methoxymethoxy)-5-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pent-2-enal
PubChem CID54590033
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name(Z,4S)-4-(methoxymethoxy)-5-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pent-2-enal
SMILESCOCO[C@H](/C=C\C=O)C[C@@H]1OC(C)(C)O[C@H]1C
InChIInChI=1S/C13H22O5/c1-10-12(18-13(2,3)17-10)8-11(6-5-7-14)16-9-15-4/h5-7,10-12H,8-9H2,1-4H3/b6-5-/t10-,11+,12-/m0/s1
InChIKeyFEGSQLUBMYBIOS-AKVLOFAVSA-N
XLogP1.66
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.66
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,4S)-4-(methoxymethoxy)-5-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pent-2-enal?
The IUPAC name of (Z,4S)-4-(methoxymethoxy)-5-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pent-2-enal (CID 54590033) is (Z,4S)-4-(methoxymethoxy)-5-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pent-2-enal.
What is the SMILES notation for (Z,4S)-4-(methoxymethoxy)-5-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pent-2-enal?
The canonical SMILES for (Z,4S)-4-(methoxymethoxy)-5-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pent-2-enal is COCO[C@H](/C=C\C=O)C[C@@H]1OC(C)(C)O[C@H]1C.
What is the InChIKey of (Z,4S)-4-(methoxymethoxy)-5-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pent-2-enal?
The InChIKey is FEGSQLUBMYBIOS-AKVLOFAVSA-N. The full InChI is InChI=1S/C13H22O5/c1-10-12(18-13(2,3)17-10)8-11(6-5-7-14)16-9-15-4/h5-7,10-12H,8-9H2,1-4H3/b6-5-/t10-,11+,12-/m0/s1.
What are the key properties of (Z,4S)-4-(methoxymethoxy)-5-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pent-2-enal?
(Z,4S)-4-(methoxymethoxy)-5-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pent-2-enal has a molecular weight of 258.31 g/mol, XLogP of 1.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4S)-4-(methoxymethoxy)-5-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pent-2-enal is sourced from PubChem (CID 54590033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).