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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Related Compounds

2(5H)-Furanone, 3-((2R,13R)-2,13-dihydroxy-13-((2R,2'R,5R,5'R)-octahydro-5'-((1R)-1-hydroxyundecyl)(2,2'-bifuran)-5-yl)tridecyl)-5-methyl-, (5S)-
CID 114749
[(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-methylbutanoate
CID 44425745
Acetic acid 2-hydroxymethyl-5-oxo-4-tetradec-(E)-ylidene-tetrahydro-furan-2-ylmethyl ester
CID 10452500
Acetic acid 2-hydroxymethyl-5-oxo-4-tetradecylidene-tetrahydro-furan-2-ylmethyl ester
CID 10643635
Fijianolide A
CID 25112296
Decanoic acid 2-hydroxymethyl-4-(3-isopropyl-4-methyl-pentylidene)-5-oxo-tetrahydro-furan-2-ylmethyl ester
CID 5470619
3-Isopropyl-4-methyl-pentanoic acid 4-decylidene-2-hydroxymethyl-5-oxo-tetrahydro-furan-2-ylmethyl ester
CID 5470622
(Z)-[4-decylidene-2-(hydroxymethyl)-5-oxo-2,3-dihydrofur-2-yl]methyl cyclohexanecarboxylate
CID 5470627
(E)-[4-decylidene-2-(hydroxymethyl)-5-oxo-2,3-dihydrofur-2-yl]methyl cyclohexanecarboxylate
CID 5470628
3-(2-Hydroxymethyl-4-octadec-9-enylidene-5-oxo-tetrahydro-furan-2-yl)-acrylic acid methyl ester
CID 5470635
[(4E)-4-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate
CID 6382557
Decanoic acid 2-hydroxymethyl-4-[3-isopropyl-4-methyl-pent-(Z)-ylidene]-5-oxo-tetrahydro-furan-2-ylmethyl ester
CID 6520133

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).