octadecyl 2-(2-hydroxyethoxy)icosanoate

C40H80O4 — CID 175005154

IUPACoctadecyl 2-(2-hydroxyethoxy)icosanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(CCCCCCCCCCCCCCCCCC)OCCO
InChIInChI=1S/C40H80O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(43-38-36-41)40(42)44-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39,41H,3-38H2,1-2H3
InChIKeyUQVWUGDSFUKJCU-UHFFFAOYSA-N
MW625.08 g/mol
LogP12.82
Rot. Bonds38

About octadecyl 2-(2-hydroxyethoxy)icosanoate

octadecyl 2-(2-hydroxyethoxy)icosanoate (PubChem CID 175005154) has the molecular formula C40H80O4 and a molecular weight of 625.08 g/mol. Its IUPAC name is octadecyl 2-(2-hydroxyethoxy)icosanoate.

Molecular Properties

Compound Nameoctadecyl 2-(2-hydroxyethoxy)icosanoate
PubChem CID175005154
Molecular FormulaC40H80O4
Molecular Weight625.08 g/mol
Exact Mass624.61
IUPAC Nameoctadecyl 2-(2-hydroxyethoxy)icosanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(CCCCCCCCCCCCCCCCCC)OCCO
InChIInChI=1S/C40H80O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(43-38-36-41)40(42)44-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39,41H,3-38H2,1-2H3
InChIKeyUQVWUGDSFUKJCU-UHFFFAOYSA-N
XLogP12.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.08
LogP ≤ 512.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methylheptyl 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-8-methylnonanoate
CID 175479097
2,3-dihydroxypropyl 2-decoxyoctanoate
CID 87107151
hexadecyl 2-acetyloxyhexadecanoate
CID 12071370
12-hydroxy-2-(2-hydroxyethoxy)octadecanoic acid
CID 175760770
1-O-(2-hydroxyethyl) 3-O-octadecyl 2-methylpropanedioate
CID 153438598
octadecyl 2-phosphanyloxyhexanoate
CID 19783946
nonyl 2-phosphanyloxyhexanoate
CID 19783950
8-hydroxyoctyl 2-hydroxyoctadecanoate
CID 88959227
9-hydroxynonyl 2-hexyldecanoate
CID 118599831
2-decoxydecanoic acid
CID 152638766
butyl 2-acetyloxyoctadecanoate
CID 87275943
decyl 2-octyltetradecanoate
CID 87368194

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-(2-hydroxyethoxy)icosanoate?
The IUPAC name of octadecyl 2-(2-hydroxyethoxy)icosanoate (CID 175005154) is octadecyl 2-(2-hydroxyethoxy)icosanoate.
What is the SMILES notation for octadecyl 2-(2-hydroxyethoxy)icosanoate?
The canonical SMILES for octadecyl 2-(2-hydroxyethoxy)icosanoate is CCCCCCCCCCCCCCCCCCOC(=O)C(CCCCCCCCCCCCCCCCCC)OCCO.
What is the InChIKey of octadecyl 2-(2-hydroxyethoxy)icosanoate?
The InChIKey is UQVWUGDSFUKJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H80O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(43-38-36-41)40(42)44-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39,41H,3-38H2,1-2H3.
What are the key properties of octadecyl 2-(2-hydroxyethoxy)icosanoate?
octadecyl 2-(2-hydroxyethoxy)icosanoate has a molecular weight of 625.08 g/mol, XLogP of 12.82, 38 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-(2-hydroxyethoxy)icosanoate is sourced from PubChem (CID 175005154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).