2-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]acetaldehyde

C14H24O3 — CID 88771428

IUPAC2-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]acetaldehyde
SMILESCCCCCCC=C[C@@H]1OCOC[C@H]1CC=O
InChIInChI=1S/C14H24O3/c1-2-3-4-5-6-7-8-14-13(9-10-15)11-16-12-17-14/h7-8,10,13-14H,2-6,9,11-12H2,1H3/t13-,14+/m1/s1
InChIKeyDCUBSRRLDDMJMO-KGLIPLIRSA-N
MW240.34 g/mol
LogP3.09
Rot. Bonds8

About 2-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]acetaldehyde

2-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]acetaldehyde (PubChem CID 88771428) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is 2-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]acetaldehyde
PubChem CID88771428
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name2-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]acetaldehyde
SMILESCCCCCCC=C[C@@H]1OCOC[C@H]1CC=O
InChIInChI=1S/C14H24O3/c1-2-3-4-5-6-7-8-14-13(9-10-15)11-16-12-17-14/h7-8,10,13-14H,2-6,9,11-12H2,1H3/t13-,14+/m1/s1
InChIKeyDCUBSRRLDDMJMO-KGLIPLIRSA-N
XLogP3.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

3-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]propanal
CID 88772555
2-(4-Oct-1-enyl-1,3-dioxan-5-yl)acetaldehyde
CID 173439523
(3R)-3-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]butanal
CID 11253472
2-[(1S,2R,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]acetaldehyde
CID 16732682

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]acetaldehyde?
The IUPAC name of 2-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]acetaldehyde (CID 88771428) is 2-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]acetaldehyde.
What is the SMILES notation for 2-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]acetaldehyde?
The canonical SMILES for 2-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]acetaldehyde is CCCCCCC=C[C@@H]1OCOC[C@H]1CC=O.
What is the InChIKey of 2-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]acetaldehyde?
The InChIKey is DCUBSRRLDDMJMO-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H24O3/c1-2-3-4-5-6-7-8-14-13(9-10-15)11-16-12-17-14/h7-8,10,13-14H,2-6,9,11-12H2,1H3/t13-,14+/m1/s1.
What are the key properties of 2-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]acetaldehyde?
2-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]acetaldehyde has a molecular weight of 240.34 g/mol, XLogP of 3.09, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]acetaldehyde is sourced from PubChem (CID 88771428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).