2-dodecoxy-3-(2-dodecoxy-3-oxopropyl)sulfanylpropanal

C30H58O4S — CID 88824043

IUPAC2-dodecoxy-3-(2-dodecoxy-3-oxopropyl)sulfanylpropanal
SMILESCCCCCCCCCCCCOC(C=O)CSCC(C=O)OCCCCCCCCCCCC
InChIInChI=1S/C30H58O4S/c1-3-5-7-9-11-13-15-17-19-21-23-33-29(25-31)27-35-28-30(26-32)34-24-22-20-18-16-14-12-10-8-6-4-2/h25-26,29-30H,3-24,27-28H2,1-2H3
InChIKeyCNANQYINHYFYDL-UHFFFAOYSA-N
MW514.86 g/mol
LogP8.73
Rot. Bonds30

About 2-dodecoxy-3-(2-dodecoxy-3-oxopropyl)sulfanylpropanal

2-dodecoxy-3-(2-dodecoxy-3-oxopropyl)sulfanylpropanal (PubChem CID 88824043) has the molecular formula C30H58O4S and a molecular weight of 514.86 g/mol. Its IUPAC name is 2-dodecoxy-3-(2-dodecoxy-3-oxopropyl)sulfanylpropanal.

Molecular Properties

Compound Name2-dodecoxy-3-(2-dodecoxy-3-oxopropyl)sulfanylpropanal
PubChem CID88824043
Molecular FormulaC30H58O4S
Molecular Weight514.86 g/mol
Exact Mass514.41
IUPAC Name2-dodecoxy-3-(2-dodecoxy-3-oxopropyl)sulfanylpropanal
SMILESCCCCCCCCCCCCOC(C=O)CSCC(C=O)OCCCCCCCCCCCC
InChIInChI=1S/C30H58O4S/c1-3-5-7-9-11-13-15-17-19-21-23-33-29(25-31)27-35-28-30(26-32)34-24-22-20-18-16-14-12-10-8-6-4-2/h25-26,29-30H,3-24,27-28H2,1-2H3
InChIKeyCNANQYINHYFYDL-UHFFFAOYSA-N
XLogP8.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.86
LogP ≤ 58.73
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'}

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Related Compounds

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hexacosyl formate
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CID 21264645

Frequently Asked Questions

What is the IUPAC name of 2-dodecoxy-3-(2-dodecoxy-3-oxopropyl)sulfanylpropanal?
The IUPAC name of 2-dodecoxy-3-(2-dodecoxy-3-oxopropyl)sulfanylpropanal (CID 88824043) is 2-dodecoxy-3-(2-dodecoxy-3-oxopropyl)sulfanylpropanal.
What is the SMILES notation for 2-dodecoxy-3-(2-dodecoxy-3-oxopropyl)sulfanylpropanal?
The canonical SMILES for 2-dodecoxy-3-(2-dodecoxy-3-oxopropyl)sulfanylpropanal is CCCCCCCCCCCCOC(C=O)CSCC(C=O)OCCCCCCCCCCCC.
What is the InChIKey of 2-dodecoxy-3-(2-dodecoxy-3-oxopropyl)sulfanylpropanal?
The InChIKey is CNANQYINHYFYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O4S/c1-3-5-7-9-11-13-15-17-19-21-23-33-29(25-31)27-35-28-30(26-32)34-24-22-20-18-16-14-12-10-8-6-4-2/h25-26,29-30H,3-24,27-28H2,1-2H3.
What are the key properties of 2-dodecoxy-3-(2-dodecoxy-3-oxopropyl)sulfanylpropanal?
2-dodecoxy-3-(2-dodecoxy-3-oxopropyl)sulfanylpropanal has a molecular weight of 514.86 g/mol, XLogP of 8.73, 30 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecoxy-3-(2-dodecoxy-3-oxopropyl)sulfanylpropanal is sourced from PubChem (CID 88824043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).