3-(2,3-dihexadecoxypropoxymethyl)benzaldehyde

C43H78O4 — CID 23466148

IUPAC3-(2,3-dihexadecoxypropoxymethyl)benzaldehyde
SMILESCCCCCCCCCCCCCCCCOCC(COCc1cccc(C=O)c1)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H78O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-45-39-43(40-46-38-42-33-31-32-41(36-42)37-44)47-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-33,36-37,43H,3-30,34-35,38-40H2,1-2H3
InChIKeyRKGAUOJNUAEASD-UHFFFAOYSA-N
MW659.09 g/mol
LogP13.38
Rot. Bonds38

About 3-(2,3-dihexadecoxypropoxymethyl)benzaldehyde

3-(2,3-dihexadecoxypropoxymethyl)benzaldehyde (PubChem CID 23466148) has the molecular formula C43H78O4 and a molecular weight of 659.09 g/mol. Its IUPAC name is 3-(2,3-dihexadecoxypropoxymethyl)benzaldehyde.

Molecular Properties

Compound Name3-(2,3-dihexadecoxypropoxymethyl)benzaldehyde
PubChem CID23466148
Molecular FormulaC43H78O4
Molecular Weight659.09 g/mol
Exact Mass658.59
IUPAC Name3-(2,3-dihexadecoxypropoxymethyl)benzaldehyde
SMILESCCCCCCCCCCCCCCCCOCC(COCc1cccc(C=O)c1)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H78O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-45-39-43(40-46-38-42-33-31-32-41(36-42)37-44)47-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-33,36-37,43H,3-30,34-35,38-40H2,1-2H3
InChIKeyRKGAUOJNUAEASD-UHFFFAOYSA-N
XLogP13.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.09
LogP ≤ 513.38
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

2-[3-(2,3-dihexadecoxypropoxymethyl)phenyl]oxirane
CID 23466110
[(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene
CID 167022005
(3R)-3-(octadecoxymethyl)-4-phenylmethoxybutanal
CID 163435782
3-[[3-[[3-[[3-[(3-formylphenyl)methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]benzaldehyde
CID 11028483
(2-decoxy-3-phenylmethoxypropyl) methanesulfonate
CID 118469001
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017
(2S)-2-dodecoxy-3-phenylmethoxypropan-1-amine
CID 134231556
methyl 2-(1-octadecoxy-3-phenylmethoxypropan-2-yl)oxyacetate
CID 54329690
2-(2,3-dihexadecoxypropoxy)acetaldehyde
CID 88757487
(2R)-3-hexadecoxy-2-phenylmethoxypropanal
CID 71407988
benzyl 2,3-dioctoxypropyl methyl phosphate
CID 10505557

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihexadecoxypropoxymethyl)benzaldehyde?
The IUPAC name of 3-(2,3-dihexadecoxypropoxymethyl)benzaldehyde (CID 23466148) is 3-(2,3-dihexadecoxypropoxymethyl)benzaldehyde.
What is the SMILES notation for 3-(2,3-dihexadecoxypropoxymethyl)benzaldehyde?
The canonical SMILES for 3-(2,3-dihexadecoxypropoxymethyl)benzaldehyde is CCCCCCCCCCCCCCCCOCC(COCc1cccc(C=O)c1)OCCCCCCCCCCCCCCCC.
What is the InChIKey of 3-(2,3-dihexadecoxypropoxymethyl)benzaldehyde?
The InChIKey is RKGAUOJNUAEASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H78O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-45-39-43(40-46-38-42-33-31-32-41(36-42)37-44)47-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-33,36-37,43H,3-30,34-35,38-40H2,1-2H3.
What are the key properties of 3-(2,3-dihexadecoxypropoxymethyl)benzaldehyde?
3-(2,3-dihexadecoxypropoxymethyl)benzaldehyde has a molecular weight of 659.09 g/mol, XLogP of 13.38, 38 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihexadecoxypropoxymethyl)benzaldehyde is sourced from PubChem (CID 23466148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).