2-(3-dodecyl-1,4-oxathian-3-yl)acetaldehyde

C18H34O2S — CID 87466818

IUPAC2-(3-dodecyl-1,4-oxathian-3-yl)acetaldehyde
SMILESCCCCCCCCCCCCC1(CC=O)COCCS1
InChIInChI=1S/C18H34O2S/c1-2-3-4-5-6-7-8-9-10-11-12-18(13-14-19)17-20-15-16-21-18/h14H,2-13,15-17H2,1H3
InChIKeyRASSLTFVTUGHGA-UHFFFAOYSA-N
MW314.54 g/mol
LogP5.39
Rot. Bonds13

About 2-(3-dodecyl-1,4-oxathian-3-yl)acetaldehyde

2-(3-dodecyl-1,4-oxathian-3-yl)acetaldehyde (PubChem CID 87466818) has the molecular formula C18H34O2S and a molecular weight of 314.54 g/mol. Its IUPAC name is 2-(3-dodecyl-1,4-oxathian-3-yl)acetaldehyde.

Molecular Properties

Compound Name2-(3-dodecyl-1,4-oxathian-3-yl)acetaldehyde
PubChem CID87466818
Molecular FormulaC18H34O2S
Molecular Weight314.54 g/mol
Exact Mass314.23
IUPAC Name2-(3-dodecyl-1,4-oxathian-3-yl)acetaldehyde
SMILESCCCCCCCCCCCCC1(CC=O)COCCS1
InChIInChI=1S/C18H34O2S/c1-2-3-4-5-6-7-8-9-10-11-12-18(13-14-19)17-20-15-16-21-18/h14H,2-13,15-17H2,1H3
InChIKeyRASSLTFVTUGHGA-UHFFFAOYSA-N
XLogP5.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.54
LogP ≤ 55.39
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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Related Compounds

2-(Oxan-3-yl)thiane-3-carbaldehyde
CID 57276079
2-(3-Cyclohexyl-1,4-oxathian-3-yl)acetaldehyde
CID 87465534
2-(1,4-Oxathian-3-yl)tetradecanal
CID 90967450
3-[2-Methyl-1-(4-methyloxan-2-yl)propyl]sulfanyldecanal
CID 170318571
3-[2-Methyl-1-(4-methyloxan-2-yl)propyl]sulfanylhexanal
CID 170318577
3-(8-Methoxy-2,6-dimethyloctan-3-yl)sulfanylundecanal
CID 176295990
3-(8-Methoxy-2,6-dimethyloctan-3-yl)sulfanylhexanal
CID 176296001
Ethyl 2-decan-2-yl-1,3-dithiane-2-carboxylate
CID 11078117
2-Methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanal
CID 79922835
2-Methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propanal
CID 79922962
1-(2-Methylpropylsulfanyl)-6-(oxan-4-yl)hexan-2-one
CID 114191897
1-(6-Oxa-2-thiaspiro[4.5]decan-9-yl)decan-1-one
CID 115788109

Frequently Asked Questions

What is the IUPAC name of 2-(3-dodecyl-1,4-oxathian-3-yl)acetaldehyde?
The IUPAC name of 2-(3-dodecyl-1,4-oxathian-3-yl)acetaldehyde (CID 87466818) is 2-(3-dodecyl-1,4-oxathian-3-yl)acetaldehyde.
What is the SMILES notation for 2-(3-dodecyl-1,4-oxathian-3-yl)acetaldehyde?
The canonical SMILES for 2-(3-dodecyl-1,4-oxathian-3-yl)acetaldehyde is CCCCCCCCCCCCC1(CC=O)COCCS1.
What is the InChIKey of 2-(3-dodecyl-1,4-oxathian-3-yl)acetaldehyde?
The InChIKey is RASSLTFVTUGHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2S/c1-2-3-4-5-6-7-8-9-10-11-12-18(13-14-19)17-20-15-16-21-18/h14H,2-13,15-17H2,1H3.
What are the key properties of 2-(3-dodecyl-1,4-oxathian-3-yl)acetaldehyde?
2-(3-dodecyl-1,4-oxathian-3-yl)acetaldehyde has a molecular weight of 314.54 g/mol, XLogP of 5.39, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-dodecyl-1,4-oxathian-3-yl)acetaldehyde is sourced from PubChem (CID 87466818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).