ethyl 2-[2-[3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]octadec-9-enoate

C32H60O10 — CID 174049403

IUPACethyl 2-[2-[3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCC(OCC(OCCO)C1OCC(OCCO)C1OCCO)C(=O)OCC
InChIInChI=1S/C32H60O10/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(32(36)37-4-2)41-25-28(38-22-19-33)31-30(40-24-21-35)29(26-42-31)39-23-20-34/h11-12,27-31,33-35H,3-10,13-26H2,1-2H3
InChIKeyIXSWCIAOLWNFDO-UHFFFAOYSA-N
MW604.82 g/mol
LogP4.11
Rot. Bonds29

About ethyl 2-[2-[3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]octadec-9-enoate

ethyl 2-[2-[3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]octadec-9-enoate (PubChem CID 174049403) has the molecular formula C32H60O10 and a molecular weight of 604.82 g/mol. Its IUPAC name is ethyl 2-[2-[3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]octadec-9-enoate.

Molecular Properties

Compound Nameethyl 2-[2-[3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]octadec-9-enoate
PubChem CID174049403
Molecular FormulaC32H60O10
Molecular Weight604.82 g/mol
Exact Mass604.42
IUPAC Nameethyl 2-[2-[3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCC(OCC(OCCO)C1OCC(OCCO)C1OCCO)C(=O)OCC
InChIInChI=1S/C32H60O10/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(32(36)37-4-2)41-25-28(38-22-19-33)31-30(40-24-21-35)29(26-42-31)39-23-20-34/h11-12,27-31,33-35H,3-10,13-26H2,1-2H3
InChIKeyIXSWCIAOLWNFDO-UHFFFAOYSA-N
XLogP4.11
TPSA133.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.82
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-2-[(2S,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-octadec-9-enoate
CID 124585966
[2-[3,4-bis[2-(2-hydroxyethoxy)propoxy]oxolan-2-yl]-2-[2-(2-hydroxyethoxy)propoxy]ethyl] (Z)-octadec-9-enoate
CID 90307111
2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]-2-[(2R,3S,4R)-4-(2-hydroxyethoxy)-3-[2-(2-hydroxyethoxy)ethoxy]oxolan-2-yl]ethoxy]ethoxy]ethyl hexadecanoate
CID 10146811
ethyl (9Z,12Z,15Z)-2-propoxyoctadeca-9,12,15-trienoate
CID 59187789
octadecyl 2-(2-hydroxyethoxy)icosanoate
CID 175005154
ethyl (11Z,14Z,17Z)-2-ethoxyicosa-11,14,17-trienoate
CID 59187783
[(2R,3R,4S)-4-hydroxy-2-[(1R)-2-hydroxy-1-octadec-9-enoyloxyethyl]oxolan-3-yl] octadecanoate
CID 57060578
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate
CID 89464079
alumane;[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate
CID 173373263
ethyl 2-methoxyoctadeca-9,12,15-trienoate
CID 72538133
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate;2-methyloxirane
CID 87933835
diethyl 2-octadec-9-en-2-ylpropanedioate
CID 54244861

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]octadec-9-enoate?
The IUPAC name of ethyl 2-[2-[3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]octadec-9-enoate (CID 174049403) is ethyl 2-[2-[3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]octadec-9-enoate.
What is the SMILES notation for ethyl 2-[2-[3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]octadec-9-enoate?
The canonical SMILES for ethyl 2-[2-[3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]octadec-9-enoate is CCCCCCCCC=CCCCCCCC(OCC(OCCO)C1OCC(OCCO)C1OCCO)C(=O)OCC.
What is the InChIKey of ethyl 2-[2-[3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]octadec-9-enoate?
The InChIKey is IXSWCIAOLWNFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H60O10/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(32(36)37-4-2)41-25-28(38-22-19-33)31-30(40-24-21-35)29(26-42-31)39-23-20-34/h11-12,27-31,33-35H,3-10,13-26H2,1-2H3.
What are the key properties of ethyl 2-[2-[3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]octadec-9-enoate?
ethyl 2-[2-[3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]octadec-9-enoate has a molecular weight of 604.82 g/mol, XLogP of 4.11, 29 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]octadec-9-enoate is sourced from PubChem (CID 174049403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).