3-[(2-ethyl-4-hydroxyheptadecoxy)methyl]octadecan-5-ol

C38H78O3 — CID 87709168

IUPAC3-[(2-ethyl-4-hydroxyheptadecoxy)methyl]octadecan-5-ol
SMILESCCCCCCCCCCCCCC(O)CC(CC)COCC(CC)CC(O)CCCCCCCCCCCCC
InChIInChI=1S/C38H78O3/c1-5-9-11-13-15-17-19-21-23-25-27-29-37(39)31-35(7-3)33-41-34-36(8-4)32-38(40)30-28-26-24-22-20-18-16-14-12-10-6-2/h35-40H,5-34H2,1-4H3
InChIKeyWKUAGINKMDXTKL-UHFFFAOYSA-N
MW583.04 g/mol
LogP11.96
Rot. Bonds34

About 3-[(2-ethyl-4-hydroxyheptadecoxy)methyl]octadecan-5-ol

3-[(2-ethyl-4-hydroxyheptadecoxy)methyl]octadecan-5-ol (PubChem CID 87709168) has the molecular formula C38H78O3 and a molecular weight of 583.04 g/mol. Its IUPAC name is 3-[(2-ethyl-4-hydroxyheptadecoxy)methyl]octadecan-5-ol.

Molecular Properties

Compound Name3-[(2-ethyl-4-hydroxyheptadecoxy)methyl]octadecan-5-ol
PubChem CID87709168
Molecular FormulaC38H78O3
Molecular Weight583.04 g/mol
Exact Mass582.60
IUPAC Name3-[(2-ethyl-4-hydroxyheptadecoxy)methyl]octadecan-5-ol
SMILESCCCCCCCCCCCCCC(O)CC(CC)COCC(CC)CC(O)CCCCCCCCCCCCC
InChIInChI=1S/C38H78O3/c1-5-9-11-13-15-17-19-21-23-25-27-29-37(39)31-35(7-3)33-41-34-36(8-4)32-38(40)30-28-26-24-22-20-18-16-14-12-10-6-2/h35-40H,5-34H2,1-4H3
InChIKeyWKUAGINKMDXTKL-UHFFFAOYSA-N
XLogP11.96
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.04
LogP ≤ 511.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

17-(hexadecoxymethyl)tritriacontan-15-ol
CID 139727197
2-ethyldecane-1,4-diol
CID 90936886
9-hexylheptadecan-7-ol
CID 19871685
3-(2-ethyloctoxy)propane-1,2-diol
CID 23105906
1-[2-(2-ethylhexoxy)ethoxy]decan-2-ol
CID 165350340
triacontane-6,8-diol
CID 85096450
hentriacontane-14,16-diol
CID 87514654
(7S,9R)-tetratriacontane-7,9-diol
CID 165357894
(6S,8S)-heptacosane-6,8-diol
CID 10693038
7-(2-ethylhexoxymethyl)pentadecane
CID 134599291
15-(2-tetradecyloctadecoxymethyl)hentriacontane
CID 19909391
2-hexyldecane-1,4-diol
CID 54102250

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-4-hydroxyheptadecoxy)methyl]octadecan-5-ol?
The IUPAC name of 3-[(2-ethyl-4-hydroxyheptadecoxy)methyl]octadecan-5-ol (CID 87709168) is 3-[(2-ethyl-4-hydroxyheptadecoxy)methyl]octadecan-5-ol.
What is the SMILES notation for 3-[(2-ethyl-4-hydroxyheptadecoxy)methyl]octadecan-5-ol?
The canonical SMILES for 3-[(2-ethyl-4-hydroxyheptadecoxy)methyl]octadecan-5-ol is CCCCCCCCCCCCCC(O)CC(CC)COCC(CC)CC(O)CCCCCCCCCCCCC.
What is the InChIKey of 3-[(2-ethyl-4-hydroxyheptadecoxy)methyl]octadecan-5-ol?
The InChIKey is WKUAGINKMDXTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H78O3/c1-5-9-11-13-15-17-19-21-23-25-27-29-37(39)31-35(7-3)33-41-34-36(8-4)32-38(40)30-28-26-24-22-20-18-16-14-12-10-6-2/h35-40H,5-34H2,1-4H3.
What are the key properties of 3-[(2-ethyl-4-hydroxyheptadecoxy)methyl]octadecan-5-ol?
3-[(2-ethyl-4-hydroxyheptadecoxy)methyl]octadecan-5-ol has a molecular weight of 583.04 g/mol, XLogP of 11.96, 34 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-4-hydroxyheptadecoxy)methyl]octadecan-5-ol is sourced from PubChem (CID 87709168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).