(3-ethyl-1,2-dihydroxynonan-3-yl) hexadecanoate

C27H54O4 — CID 87792092

IUPAC(3-ethyl-1,2-dihydroxynonan-3-yl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(CC)(CCCCCC)C(O)CO
InChIInChI=1S/C27H54O4/c1-4-7-9-11-12-13-14-15-16-17-18-19-20-22-26(30)31-27(6-3,25(29)24-28)23-21-10-8-5-2/h25,28-29H,4-24H2,1-3H3
InChIKeyAEEUYBDKZHTWHM-UHFFFAOYSA-N
MW442.73 g/mol
LogP7.48
Rot. Bonds23

About (3-ethyl-1,2-dihydroxynonan-3-yl) hexadecanoate

(3-ethyl-1,2-dihydroxynonan-3-yl) hexadecanoate (PubChem CID 87792092) has the molecular formula C27H54O4 and a molecular weight of 442.73 g/mol. Its IUPAC name is (3-ethyl-1,2-dihydroxynonan-3-yl) hexadecanoate.

Molecular Properties

Compound Name(3-ethyl-1,2-dihydroxynonan-3-yl) hexadecanoate
PubChem CID87792092
Molecular FormulaC27H54O4
Molecular Weight442.73 g/mol
Exact Mass442.40
IUPAC Name(3-ethyl-1,2-dihydroxynonan-3-yl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(CC)(CCCCCC)C(O)CO
InChIInChI=1S/C27H54O4/c1-4-7-9-11-12-13-14-15-16-17-18-19-20-22-26(30)31-27(6-3,25(29)24-28)23-21-10-8-5-2/h25,28-29H,4-24H2,1-3H3
InChIKeyAEEUYBDKZHTWHM-UHFFFAOYSA-N
XLogP7.48
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.73
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethyloctan-3-yl hexadecanoate
CID 141194185
3-octoxy-3-octylundecane-1,2-diol
CID 175293124
[7-(1,2-dihydroxyethyl)-6,8-dimethyltridecan-7-yl] undecanoate
CID 175249032
bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517
18-heptanoyloxyhexatriacontan-18-yl octanoate
CID 140994365
9-methylnonadecan-9-yl octadecanoate
CID 87086259
5-decanoyloxytridecan-5-yl decanoate
CID 141172184
1,1-di(docosanoyloxy)propyl docosanoate
CID 140737252
(12,12-dihydroxy-6-tridecanoyloxydodecan-6-yl) tridecanoate
CID 123190758
decanedioic acid;3-ethylnonane-1,2,3-triol
CID 90217377
(1,5-dihydroxy-3-methylpentan-3-yl) tetradecanoate
CID 102118661
2,3-dihydroxypropanoyl icosanoate
CID 89407188

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1,2-dihydroxynonan-3-yl) hexadecanoate?
The IUPAC name of (3-ethyl-1,2-dihydroxynonan-3-yl) hexadecanoate (CID 87792092) is (3-ethyl-1,2-dihydroxynonan-3-yl) hexadecanoate.
What is the SMILES notation for (3-ethyl-1,2-dihydroxynonan-3-yl) hexadecanoate?
The canonical SMILES for (3-ethyl-1,2-dihydroxynonan-3-yl) hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC(CC)(CCCCCC)C(O)CO.
What is the InChIKey of (3-ethyl-1,2-dihydroxynonan-3-yl) hexadecanoate?
The InChIKey is AEEUYBDKZHTWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O4/c1-4-7-9-11-12-13-14-15-16-17-18-19-20-22-26(30)31-27(6-3,25(29)24-28)23-21-10-8-5-2/h25,28-29H,4-24H2,1-3H3.
What are the key properties of (3-ethyl-1,2-dihydroxynonan-3-yl) hexadecanoate?
(3-ethyl-1,2-dihydroxynonan-3-yl) hexadecanoate has a molecular weight of 442.73 g/mol, XLogP of 7.48, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1,2-dihydroxynonan-3-yl) hexadecanoate is sourced from PubChem (CID 87792092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).