2-(2,3-dihexadecoxypropoxy)acetaldehyde

C37H74O4 — CID 88757487

IUPAC2-(2,3-dihexadecoxypropoxy)acetaldehyde
SMILESCCCCCCCCCCCCCCCCOCC(COCC=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C37H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-39-35-37(36-40-34-31-38)41-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,37H,3-30,32-36H2,1-2H3
InChIKeyKDJNTPBFDZOYHS-UHFFFAOYSA-N
MW583.00 g/mol
LogP11.57
Rot. Bonds37

About 2-(2,3-dihexadecoxypropoxy)acetaldehyde

2-(2,3-dihexadecoxypropoxy)acetaldehyde (PubChem CID 88757487) has the molecular formula C37H74O4 and a molecular weight of 583.00 g/mol. Its IUPAC name is 2-(2,3-dihexadecoxypropoxy)acetaldehyde.

Molecular Properties

Compound Name2-(2,3-dihexadecoxypropoxy)acetaldehyde
PubChem CID88757487
Molecular FormulaC37H74O4
Molecular Weight583.00 g/mol
Exact Mass582.56
IUPAC Name2-(2,3-dihexadecoxypropoxy)acetaldehyde
SMILESCCCCCCCCCCCCCCCCOCC(COCC=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C37H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-39-35-37(36-40-34-31-38)41-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,37H,3-30,32-36H2,1-2H3
InChIKeyKDJNTPBFDZOYHS-UHFFFAOYSA-N
XLogP11.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.00
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017
1-[2,3-bis(4-bromobutoxy)propoxy]hexadecane
CID 139648498
1-(2-dodecoxydecoxy)dodecane
CID 175347971
1-[(2S)-2-octadecoxypentoxy]octadecane
CID 173435478
2-(1,3-dioctoxypropan-2-yloxy)ethanol
CID 132520295
3-hexadecoxy-2-tetradecoxypropan-1-ol
CID 57128111
(2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol
CID 100932836
(2R)-3-hexadecoxy-2-octoxypropan-1-ol
CID 87800892
3-octadecoxy-2-tetradecoxypropan-1-amine
CID 10209091
2-hexadecoxy-3-tetradecoxypropan-1-amine
CID 11827343
2-dodecoxy-3-hexadecoxypropan-1-amine
CID 10299682

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihexadecoxypropoxy)acetaldehyde?
The IUPAC name of 2-(2,3-dihexadecoxypropoxy)acetaldehyde (CID 88757487) is 2-(2,3-dihexadecoxypropoxy)acetaldehyde.
What is the SMILES notation for 2-(2,3-dihexadecoxypropoxy)acetaldehyde?
The canonical SMILES for 2-(2,3-dihexadecoxypropoxy)acetaldehyde is CCCCCCCCCCCCCCCCOCC(COCC=O)OCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-(2,3-dihexadecoxypropoxy)acetaldehyde?
The InChIKey is KDJNTPBFDZOYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-39-35-37(36-40-34-31-38)41-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,37H,3-30,32-36H2,1-2H3.
What are the key properties of 2-(2,3-dihexadecoxypropoxy)acetaldehyde?
2-(2,3-dihexadecoxypropoxy)acetaldehyde has a molecular weight of 583.00 g/mol, XLogP of 11.57, 37 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihexadecoxypropoxy)acetaldehyde is sourced from PubChem (CID 88757487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).