(2-ethyl-2,3-dihydroxynonanoyl) docosanoate

C33H64O5 — CID 87792314

IUPAC(2-ethyl-2,3-dihydroxynonanoyl) docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(=O)C(O)(CC)C(O)CCCCCC
InChIInChI=1S/C33H64O5/c1-4-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31(35)38-32(36)33(37,6-3)30(34)28-26-10-8-5-2/h30,34,37H,4-29H2,1-3H3
InChIKeyAVMGPMQMMLZPFR-UHFFFAOYSA-N
MW540.87 g/mol
LogP9.35
Rot. Bonds28

About (2-ethyl-2,3-dihydroxynonanoyl) docosanoate

(2-ethyl-2,3-dihydroxynonanoyl) docosanoate (PubChem CID 87792314) has the molecular formula C33H64O5 and a molecular weight of 540.87 g/mol. Its IUPAC name is (2-ethyl-2,3-dihydroxynonanoyl) docosanoate.

Molecular Properties

Compound Name(2-ethyl-2,3-dihydroxynonanoyl) docosanoate
PubChem CID87792314
Molecular FormulaC33H64O5
Molecular Weight540.87 g/mol
Exact Mass540.48
IUPAC Name(2-ethyl-2,3-dihydroxynonanoyl) docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(=O)C(O)(CC)C(O)CCCCCC
InChIInChI=1S/C33H64O5/c1-4-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31(35)38-32(36)33(37,6-3)30(34)28-26-10-8-5-2/h30,34,37H,4-29H2,1-3H3
InChIKeyAVMGPMQMMLZPFR-UHFFFAOYSA-N
XLogP9.35
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.87
LogP ≤ 59.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

decanoyl 7-hydroxyoctacosanoate
CID 91199944
hexadecanoyl 9-hydroxyheptadecanoate
CID 150036681
10-hydroxyhexadecanoyl 12-hydroxydocosanoate
CID 174632216
dodecanoyl 12-hydroxyoctadecanoate
CID 88699901
2,3-dihydroxypropanoyl 2,3-dihydroxy-2-(hydroxymethyl)octadecanoate
CID 139806240
octadecanoyl 18-octyltriacontanoate
CID 87077721
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
henicosanoyl docosanoate
CID 175302110
ditetradecanoyl hexanedioate
CID 175560209
pentadecanoyl hexadecanoate
CID 87499774
(2,2,2-trifluoroacetyl) decanoate
CID 18429126

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2,3-dihydroxynonanoyl) docosanoate?
The IUPAC name of (2-ethyl-2,3-dihydroxynonanoyl) docosanoate (CID 87792314) is (2-ethyl-2,3-dihydroxynonanoyl) docosanoate.
What is the SMILES notation for (2-ethyl-2,3-dihydroxynonanoyl) docosanoate?
The canonical SMILES for (2-ethyl-2,3-dihydroxynonanoyl) docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC(=O)C(O)(CC)C(O)CCCCCC.
What is the InChIKey of (2-ethyl-2,3-dihydroxynonanoyl) docosanoate?
The InChIKey is AVMGPMQMMLZPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64O5/c1-4-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31(35)38-32(36)33(37,6-3)30(34)28-26-10-8-5-2/h30,34,37H,4-29H2,1-3H3.
What are the key properties of (2-ethyl-2,3-dihydroxynonanoyl) docosanoate?
(2-ethyl-2,3-dihydroxynonanoyl) docosanoate has a molecular weight of 540.87 g/mol, XLogP of 9.35, 28 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2,3-dihydroxynonanoyl) docosanoate is sourced from PubChem (CID 87792314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).