(2-heptadecoxy-2-oxoethyl) 2,2-bis(hydroxymethyl)butanoate

C25H48O6 — CID 90164663

IUPAC(2-heptadecoxy-2-oxoethyl) 2,2-bis(hydroxymethyl)butanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)COC(=O)C(CC)(CO)CO
InChIInChI=1S/C25H48O6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-23(28)20-31-24(29)25(4-2,21-26)22-27/h26-27H,3-22H2,1-2H3
InChIKeyUYANMCVPJQIDOE-UHFFFAOYSA-N
MW444.65 g/mol
LogP5.33
Rot. Bonds22

About (2-heptadecoxy-2-oxoethyl) 2,2-bis(hydroxymethyl)butanoate

(2-heptadecoxy-2-oxoethyl) 2,2-bis(hydroxymethyl)butanoate (PubChem CID 90164663) has the molecular formula C25H48O6 and a molecular weight of 444.65 g/mol. Its IUPAC name is (2-heptadecoxy-2-oxoethyl) 2,2-bis(hydroxymethyl)butanoate.

Molecular Properties

Compound Name(2-heptadecoxy-2-oxoethyl) 2,2-bis(hydroxymethyl)butanoate
PubChem CID90164663
Molecular FormulaC25H48O6
Molecular Weight444.65 g/mol
Exact Mass444.35
IUPAC Name(2-heptadecoxy-2-oxoethyl) 2,2-bis(hydroxymethyl)butanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)COC(=O)C(CC)(CO)CO
InChIInChI=1S/C25H48O6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-23(28)20-31-24(29)25(4-2,21-26)22-27/h26-27H,3-22H2,1-2H3
InChIKeyUYANMCVPJQIDOE-UHFFFAOYSA-N
XLogP5.33
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.65
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

heptadecyl 2,2-bis(hydroxymethyl)butanoate
CID 90164651
hexadecyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate
CID 139170510
tetradecyl 2-[2-(hydroxymethoxy)-2-oxoethoxy]acetate
CID 163950026
hexyl 2-(2-nonoxy-2-oxoethoxy)acetate
CID 91709730
tetradecyl 2-(2-oxo-2-tetradecoxyethoxy)acetate
CID 102048766
(2-hexadecoxy-2-oxoethyl) hexanoate
CID 146318627
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tridecyl 2-hydroxyacetate
CID 159507020
hexacosyl 2-hydroxyacetate
CID 156789960
tetradecyl 2-formyloxyacetate
CID 54376486
2,2-bis(hydroxymethyl)propane-1,3-diol;decyl propanoate
CID 158250624
pentyl 2-(hydroxymethyl)-2-prop-2-enylpent-4-enoate
CID 87378162
hexyl 2,2-dihexyloctanoate
CID 90110386

Frequently Asked Questions

What is the IUPAC name of (2-heptadecoxy-2-oxoethyl) 2,2-bis(hydroxymethyl)butanoate?
The IUPAC name of (2-heptadecoxy-2-oxoethyl) 2,2-bis(hydroxymethyl)butanoate (CID 90164663) is (2-heptadecoxy-2-oxoethyl) 2,2-bis(hydroxymethyl)butanoate.
What is the SMILES notation for (2-heptadecoxy-2-oxoethyl) 2,2-bis(hydroxymethyl)butanoate?
The canonical SMILES for (2-heptadecoxy-2-oxoethyl) 2,2-bis(hydroxymethyl)butanoate is CCCCCCCCCCCCCCCCCOC(=O)COC(=O)C(CC)(CO)CO.
What is the InChIKey of (2-heptadecoxy-2-oxoethyl) 2,2-bis(hydroxymethyl)butanoate?
The InChIKey is UYANMCVPJQIDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-23(28)20-31-24(29)25(4-2,21-26)22-27/h26-27H,3-22H2,1-2H3.
What are the key properties of (2-heptadecoxy-2-oxoethyl) 2,2-bis(hydroxymethyl)butanoate?
(2-heptadecoxy-2-oxoethyl) 2,2-bis(hydroxymethyl)butanoate has a molecular weight of 444.65 g/mol, XLogP of 5.33, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-heptadecoxy-2-oxoethyl) 2,2-bis(hydroxymethyl)butanoate is sourced from PubChem (CID 90164663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).