[3-(octadec-9-enoyloxymethyl)-1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonan-8-yl]methyl octadec-9-enoate

C42H76BO8- — CID 170846327

IUPAC[3-(octadec-9-enoyloxymethyl)-1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonan-8-yl]methyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC1CO[B-]2(OCC(COC(=O)CCCCCCCC=CCCCCCCCC)O2)O1
InChIInChI=1S/C42H76BO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)46-35-39-37-48-43(50-39)49-38-40(51-43)36-47-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40H,3-16,21-38H2,1-2H3/q-1
InChIKeyZMHNXNYYEPGQOF-UHFFFAOYSA-N
MW719.87 g/mol
LogP11.41
Rot. Bonds34

About [3-(octadec-9-enoyloxymethyl)-1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonan-8-yl]methyl octadec-9-enoate

[3-(octadec-9-enoyloxymethyl)-1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonan-8-yl]methyl octadec-9-enoate (PubChem CID 170846327) has the molecular formula C42H76BO8- and a molecular weight of 719.87 g/mol. Its IUPAC name is [3-(octadec-9-enoyloxymethyl)-1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonan-8-yl]methyl octadec-9-enoate.

Molecular Properties

Compound Name[3-(octadec-9-enoyloxymethyl)-1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonan-8-yl]methyl octadec-9-enoate
PubChem CID170846327
Molecular FormulaC42H76BO8-
Molecular Weight719.87 g/mol
Exact Mass719.56
IUPAC Name[3-(octadec-9-enoyloxymethyl)-1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonan-8-yl]methyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC1CO[B-]2(OCC(COC(=O)CCCCCCCC=CCCCCCCCC)O2)O1
InChIInChI=1S/C42H76BO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)46-35-39-37-48-43(50-39)49-38-40(51-43)36-47-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40H,3-16,21-38H2,1-2H3/q-1
InChIKeyZMHNXNYYEPGQOF-UHFFFAOYSA-N
XLogP11.41
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.87
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-(octadec-9-enoyloxymethyl)-1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonan-8-yl]methyl octadec-9-enoate with MolForge

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Launch Full Analysis

Related Compounds

oxiran-2-ylmethyl (Z)-tetradec-9-enoate
CID 171784698
[(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 92852361
oxiran-2-ylmethyl (E)-undec-5-enoate
CID 102240282
oxiran-2-ylmethyl (E)-non-6-enoate
CID 102240268
1,3-dioxolan-4-ylmethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
CID 66739132
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 95162554
2-(oxiran-2-ylmethoxymethyl)oxirane;pentyl (Z)-octadec-9-enoate
CID 174667937
oxolan-3-ylmethyl (Z)-octadec-9-enoate
CID 21160037
[(3R,4R)-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate
CID 71293137
[(3S,4S)-4-[[(E)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (E)-octadec-9-enoate
CID 89427391
oxan-4-ylmethyl (Z)-octadec-9-enoate
CID 146268302
(2-hydroxy-2-oxo-1,3,2λ5-oxathiaphospholan-5-yl)methyl (Z)-octadec-9-enoate
CID 53358655

Frequently Asked Questions

What is the IUPAC name of [3-(octadec-9-enoyloxymethyl)-1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonan-8-yl]methyl octadec-9-enoate?
The IUPAC name of [3-(octadec-9-enoyloxymethyl)-1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonan-8-yl]methyl octadec-9-enoate (CID 170846327) is [3-(octadec-9-enoyloxymethyl)-1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonan-8-yl]methyl octadec-9-enoate.
What is the SMILES notation for [3-(octadec-9-enoyloxymethyl)-1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonan-8-yl]methyl octadec-9-enoate?
The canonical SMILES for [3-(octadec-9-enoyloxymethyl)-1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonan-8-yl]methyl octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OCC1CO[B-]2(OCC(COC(=O)CCCCCCCC=CCCCCCCCC)O2)O1.
What is the InChIKey of [3-(octadec-9-enoyloxymethyl)-1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonan-8-yl]methyl octadec-9-enoate?
The InChIKey is ZMHNXNYYEPGQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H76BO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)46-35-39-37-48-43(50-39)49-38-40(51-43)36-47-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40H,3-16,21-38H2,1-2H3/q-1.
What are the key properties of [3-(octadec-9-enoyloxymethyl)-1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonan-8-yl]methyl octadec-9-enoate?
[3-(octadec-9-enoyloxymethyl)-1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonan-8-yl]methyl octadec-9-enoate has a molecular weight of 719.87 g/mol, XLogP of 11.41, 34 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(octadec-9-enoyloxymethyl)-1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonan-8-yl]methyl octadec-9-enoate is sourced from PubChem (CID 170846327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).