octadecyl (2E)-2-[5-(acetyloxymethyl)-5-(hydroxymethyl)oxolan-3-ylidene]acetate

C28H50O6 — CID 10743415

IUPACoctadecyl (2E)-2-[5-(acetyloxymethyl)-5-(hydroxymethyl)oxolan-3-ylidene]acetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)/C=C1/COC(CO)(COC(C)=O)C1
InChIInChI=1S/C28H50O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32-27(31)20-26-21-28(23-29,34-22-26)24-33-25(2)30/h20,29H,3-19,21-24H2,1-2H3/b26-20+
InChIKeyWHCRBJLPWCSNHP-LHLOQNFPSA-N
MW482.70 g/mol
LogP6.43
Rot. Bonds21

About octadecyl (2E)-2-[5-(acetyloxymethyl)-5-(hydroxymethyl)oxolan-3-ylidene]acetate

octadecyl (2E)-2-[5-(acetyloxymethyl)-5-(hydroxymethyl)oxolan-3-ylidene]acetate (PubChem CID 10743415) has the molecular formula C28H50O6 and a molecular weight of 482.70 g/mol. Its IUPAC name is octadecyl (2E)-2-[5-(acetyloxymethyl)-5-(hydroxymethyl)oxolan-3-ylidene]acetate.

Molecular Properties

Compound Nameoctadecyl (2E)-2-[5-(acetyloxymethyl)-5-(hydroxymethyl)oxolan-3-ylidene]acetate
PubChem CID10743415
Molecular FormulaC28H50O6
Molecular Weight482.70 g/mol
Exact Mass482.36
IUPAC Nameoctadecyl (2E)-2-[5-(acetyloxymethyl)-5-(hydroxymethyl)oxolan-3-ylidene]acetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)/C=C1/COC(CO)(COC(C)=O)C1
InChIInChI=1S/C28H50O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32-27(31)20-26-21-28(23-29,34-22-26)24-33-25(2)30/h20,29H,3-19,21-24H2,1-2H3/b26-20+
InChIKeyWHCRBJLPWCSNHP-LHLOQNFPSA-N
XLogP6.43
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.70
LogP ≤ 56.43
H-Bond Donors ≤ 51
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 octadecyl (2E)-2-[5-(acetyloxymethyl)-5-(hydroxymethyl)oxolan-3-ylidene]acetate?
The IUPAC name of octadecyl (2E)-2-[5-(acetyloxymethyl)-5-(hydroxymethyl)oxolan-3-ylidene]acetate (CID 10743415) is octadecyl (2E)-2-[5-(acetyloxymethyl)-5-(hydroxymethyl)oxolan-3-ylidene]acetate.
What is the SMILES notation for octadecyl (2E)-2-[5-(acetyloxymethyl)-5-(hydroxymethyl)oxolan-3-ylidene]acetate?
The canonical SMILES for octadecyl (2E)-2-[5-(acetyloxymethyl)-5-(hydroxymethyl)oxolan-3-ylidene]acetate is CCCCCCCCCCCCCCCCCCOC(=O)/C=C1/COC(CO)(COC(C)=O)C1.
What is the InChIKey of octadecyl (2E)-2-[5-(acetyloxymethyl)-5-(hydroxymethyl)oxolan-3-ylidene]acetate?
The InChIKey is WHCRBJLPWCSNHP-LHLOQNFPSA-N. The full InChI is InChI=1S/C28H50O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32-27(31)20-26-21-28(23-29,34-22-26)24-33-25(2)30/h20,29H,3-19,21-24H2,1-2H3/b26-20+.
What are the key properties of octadecyl (2E)-2-[5-(acetyloxymethyl)-5-(hydroxymethyl)oxolan-3-ylidene]acetate?
octadecyl (2E)-2-[5-(acetyloxymethyl)-5-(hydroxymethyl)oxolan-3-ylidene]acetate has a molecular weight of 482.70 g/mol, XLogP of 6.43, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl (2E)-2-[5-(acetyloxymethyl)-5-(hydroxymethyl)oxolan-3-ylidene]acetate is sourced from PubChem (CID 10743415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).