(2S,5R)-5-(dodecoxymethyl)oxolane-2-carbaldehyde

C18H34O3 — CID 130336045

IUPAC(2S,5R)-5-(dodecoxymethyl)oxolane-2-carbaldehyde
SMILESCCCCCCCCCCCCOC[C@H]1CC[C@@H](C=O)O1
InChIInChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-14-20-16-18-13-12-17(15-19)21-18/h15,17-18H,2-14,16H2,1H3/t17-,18+/m0/s1
InChIKeyCRQJDVZGOFRJRY-ZWKOTPCHSA-N
MW298.47 g/mol
LogP4.67
Rot. Bonds14

About (2S,5R)-5-(dodecoxymethyl)oxolane-2-carbaldehyde

(2S,5R)-5-(dodecoxymethyl)oxolane-2-carbaldehyde (PubChem CID 130336045) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is (2S,5R)-5-(dodecoxymethyl)oxolane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,5R)-5-(dodecoxymethyl)oxolane-2-carbaldehyde
PubChem CID130336045
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name(2S,5R)-5-(dodecoxymethyl)oxolane-2-carbaldehyde
SMILESCCCCCCCCCCCCOC[C@H]1CC[C@@H](C=O)O1
InChIInChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-14-20-16-18-13-12-17(15-19)21-18/h15,17-18H,2-14,16H2,1H3/t17-,18+/m0/s1
InChIKeyCRQJDVZGOFRJRY-ZWKOTPCHSA-N
XLogP4.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 54.67
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(dodecoxymethyl)oxolane-2-carbaldehyde?
The IUPAC name of (2S,5R)-5-(dodecoxymethyl)oxolane-2-carbaldehyde (CID 130336045) is (2S,5R)-5-(dodecoxymethyl)oxolane-2-carbaldehyde.
What is the SMILES notation for (2S,5R)-5-(dodecoxymethyl)oxolane-2-carbaldehyde?
The canonical SMILES for (2S,5R)-5-(dodecoxymethyl)oxolane-2-carbaldehyde is CCCCCCCCCCCCOC[C@H]1CC[C@@H](C=O)O1.
What is the InChIKey of (2S,5R)-5-(dodecoxymethyl)oxolane-2-carbaldehyde?
The InChIKey is CRQJDVZGOFRJRY-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-14-20-16-18-13-12-17(15-19)21-18/h15,17-18H,2-14,16H2,1H3/t17-,18+/m0/s1.
What are the key properties of (2S,5R)-5-(dodecoxymethyl)oxolane-2-carbaldehyde?
(2S,5R)-5-(dodecoxymethyl)oxolane-2-carbaldehyde has a molecular weight of 298.47 g/mol, XLogP of 4.67, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(dodecoxymethyl)oxolane-2-carbaldehyde is sourced from PubChem (CID 130336045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).