(16E)-16-[5-(2,2-dimethylpropanoyloxymethyl)-5-(hydroxymethyl)-2-oxooxolan-3-ylidene]hexadecanoic acid

C27H46O7 — CID 46231215

IUPAC(16E)-16-[5-(2,2-dimethylpropanoyloxymethyl)-5-(hydroxymethyl)-2-oxooxolan-3-ylidene]hexadecanoic acid
SMILESCC(C)(C)C(=O)OCC1(CO)C/C(=C\CCCCCCCCCCCCCCC(=O)O)C(=O)O1
InChIInChI=1S/C27H46O7/c1-26(2,3)25(32)33-21-27(20-28)19-22(24(31)34-27)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-23(29)30/h17,28H,4-16,18-21H2,1-3H3,(H,29,30)/b22-17+
InChIKeyTZEOOHWDASEHEY-OQKWZONESA-N
MW482.66 g/mol
LogP5.73
Rot. Bonds18

About (16E)-16-[5-(2,2-dimethylpropanoyloxymethyl)-5-(hydroxymethyl)-2-oxooxolan-3-ylidene]hexadecanoic acid

(16E)-16-[5-(2,2-dimethylpropanoyloxymethyl)-5-(hydroxymethyl)-2-oxooxolan-3-ylidene]hexadecanoic acid (PubChem CID 46231215) has the molecular formula C27H46O7 and a molecular weight of 482.66 g/mol. Its IUPAC name is (16E)-16-[5-(2,2-dimethylpropanoyloxymethyl)-5-(hydroxymethyl)-2-oxooxolan-3-ylidene]hexadecanoic acid.

Molecular Properties

Compound Name(16E)-16-[5-(2,2-dimethylpropanoyloxymethyl)-5-(hydroxymethyl)-2-oxooxolan-3-ylidene]hexadecanoic acid
PubChem CID46231215
Molecular FormulaC27H46O7
Molecular Weight482.66 g/mol
Exact Mass482.32
IUPAC Name(16E)-16-[5-(2,2-dimethylpropanoyloxymethyl)-5-(hydroxymethyl)-2-oxooxolan-3-ylidene]hexadecanoic acid
SMILESCC(C)(C)C(=O)OCC1(CO)C/C(=C\CCCCCCCCCCCCCCC(=O)O)C(=O)O1
InChIInChI=1S/C27H46O7/c1-26(2,3)25(32)33-21-27(20-28)19-22(24(31)34-27)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-23(29)30/h17,28H,4-16,18-21H2,1-3H3,(H,29,30)/b22-17+
InChIKeyTZEOOHWDASEHEY-OQKWZONESA-N
XLogP5.73
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (16E)-16-[5-(2,2-dimethylpropanoyloxymethyl)-5-(hydroxymethyl)-2-oxooxolan-3-ylidene]hexadecanoic acid?
The IUPAC name of (16E)-16-[5-(2,2-dimethylpropanoyloxymethyl)-5-(hydroxymethyl)-2-oxooxolan-3-ylidene]hexadecanoic acid (CID 46231215) is (16E)-16-[5-(2,2-dimethylpropanoyloxymethyl)-5-(hydroxymethyl)-2-oxooxolan-3-ylidene]hexadecanoic acid.
What is the SMILES notation for (16E)-16-[5-(2,2-dimethylpropanoyloxymethyl)-5-(hydroxymethyl)-2-oxooxolan-3-ylidene]hexadecanoic acid?
The canonical SMILES for (16E)-16-[5-(2,2-dimethylpropanoyloxymethyl)-5-(hydroxymethyl)-2-oxooxolan-3-ylidene]hexadecanoic acid is CC(C)(C)C(=O)OCC1(CO)C/C(=C\CCCCCCCCCCCCCCC(=O)O)C(=O)O1.
What is the InChIKey of (16E)-16-[5-(2,2-dimethylpropanoyloxymethyl)-5-(hydroxymethyl)-2-oxooxolan-3-ylidene]hexadecanoic acid?
The InChIKey is TZEOOHWDASEHEY-OQKWZONESA-N. The full InChI is InChI=1S/C27H46O7/c1-26(2,3)25(32)33-21-27(20-28)19-22(24(31)34-27)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-23(29)30/h17,28H,4-16,18-21H2,1-3H3,(H,29,30)/b22-17+.
What are the key properties of (16E)-16-[5-(2,2-dimethylpropanoyloxymethyl)-5-(hydroxymethyl)-2-oxooxolan-3-ylidene]hexadecanoic acid?
(16E)-16-[5-(2,2-dimethylpropanoyloxymethyl)-5-(hydroxymethyl)-2-oxooxolan-3-ylidene]hexadecanoic acid has a molecular weight of 482.66 g/mol, XLogP of 5.73, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-16-[5-(2,2-dimethylpropanoyloxymethyl)-5-(hydroxymethyl)-2-oxooxolan-3-ylidene]hexadecanoic acid is sourced from PubChem (CID 46231215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).