(E)-4-[(4S,5S)-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolan-4-yl]but-2-enal

C14H22O3 — CID 11481814

IUPAC(E)-4-[(4S,5S)-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolan-4-yl]but-2-enal
SMILESC/C=C/CC[C@@H]1OC(C)(C)O[C@H]1C/C=C/C=O
InChIInChI=1S/C14H22O3/c1-4-5-6-9-12-13(10-7-8-11-15)17-14(2,3)16-12/h4-5,7-8,11-13H,6,9-10H2,1-3H3/b5-4+,8-7+/t12-,13-/m0/s1
InChIKeyNIWNJBSIFBWBLR-OTHFZVLMSA-N
MW238.33 g/mol
LogP3.01
Rot. Bonds6

About (E)-4-[(4S,5S)-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolan-4-yl]but-2-enal

(E)-4-[(4S,5S)-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolan-4-yl]but-2-enal (PubChem CID 11481814) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (E)-4-[(4S,5S)-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolan-4-yl]but-2-enal.

Molecular Properties

Compound Name(E)-4-[(4S,5S)-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolan-4-yl]but-2-enal
PubChem CID11481814
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(E)-4-[(4S,5S)-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolan-4-yl]but-2-enal
SMILESC/C=C/CC[C@@H]1OC(C)(C)O[C@H]1C/C=C/C=O
InChIInChI=1S/C14H22O3/c1-4-5-6-9-12-13(10-7-8-11-15)17-14(2,3)16-12/h4-5,7-8,11-13H,6,9-10H2,1-3H3/b5-4+,8-7+/t12-,13-/m0/s1
InChIKeyNIWNJBSIFBWBLR-OTHFZVLMSA-N
XLogP3.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(4S,5S)-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolan-4-yl]but-2-enal?
The IUPAC name of (E)-4-[(4S,5S)-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolan-4-yl]but-2-enal (CID 11481814) is (E)-4-[(4S,5S)-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolan-4-yl]but-2-enal.
What is the SMILES notation for (E)-4-[(4S,5S)-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolan-4-yl]but-2-enal?
The canonical SMILES for (E)-4-[(4S,5S)-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolan-4-yl]but-2-enal is C/C=C/CC[C@@H]1OC(C)(C)O[C@H]1C/C=C/C=O.
What is the InChIKey of (E)-4-[(4S,5S)-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolan-4-yl]but-2-enal?
The InChIKey is NIWNJBSIFBWBLR-OTHFZVLMSA-N. The full InChI is InChI=1S/C14H22O3/c1-4-5-6-9-12-13(10-7-8-11-15)17-14(2,3)16-12/h4-5,7-8,11-13H,6,9-10H2,1-3H3/b5-4+,8-7+/t12-,13-/m0/s1.
What are the key properties of (E)-4-[(4S,5S)-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolan-4-yl]but-2-enal?
(E)-4-[(4S,5S)-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolan-4-yl]but-2-enal has a molecular weight of 238.33 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(4S,5S)-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolan-4-yl]but-2-enal is sourced from PubChem (CID 11481814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).