1-O-[(E,3S)-3-hydroxyoctadec-4-enyl] 4-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl] butanedioate

C31H58O9 — CID 126709735

IUPAC1-O-[(E,3S)-3-hydroxyoctadec-4-enyl] 4-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl] butanedioate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)CCOC(=O)CCC(=O)OCCOCCOCCOCCOC
InChIInChI=1S/C31H58O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29(32)19-20-39-30(33)17-18-31(34)40-28-27-38-26-25-37-24-23-36-22-21-35-2/h15-16,29,32H,3-14,17-28H2,1-2H3/b16-15+/t29-/m1/s1
InChIKeyXBTNNJPFRLTGAX-DHTPLPAHSA-N
MW574.80 g/mol
LogP5.56
Rot. Bonds31

About 1-O-[(E,3S)-3-hydroxyoctadec-4-enyl] 4-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl] butanedioate

1-O-[(E,3S)-3-hydroxyoctadec-4-enyl] 4-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl] butanedioate (PubChem CID 126709735) has the molecular formula C31H58O9 and a molecular weight of 574.80 g/mol. Its IUPAC name is 1-O-[(E,3S)-3-hydroxyoctadec-4-enyl] 4-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl] butanedioate.

Molecular Properties

Compound Name1-O-[(E,3S)-3-hydroxyoctadec-4-enyl] 4-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl] butanedioate
PubChem CID126709735
Molecular FormulaC31H58O9
Molecular Weight574.80 g/mol
Exact Mass574.41
IUPAC Name1-O-[(E,3S)-3-hydroxyoctadec-4-enyl] 4-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl] butanedioate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)CCOC(=O)CCC(=O)OCCOCCOCCOCCOC
InChIInChI=1S/C31H58O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29(32)19-20-39-30(33)17-18-31(34)40-28-27-38-26-25-37-24-23-36-22-21-35-2/h15-16,29,32H,3-14,17-28H2,1-2H3/b16-15+/t29-/m1/s1
InChIKeyXBTNNJPFRLTGAX-DHTPLPAHSA-N
XLogP5.56
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.80
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-O-[(E,3S)-3-hydroxyoctadec-4-enyl] 4-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl] butanedioate with MolForge

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Related Compounds

2-(2-propoxyethoxy)ethyl (Z)-octadec-9-enoate
CID 88956747
2-hydroxyethyl (E)-9-hydroxyoctadec-10-enoate
CID 89085788
2-(2-methoxyethoxy)ethyl dodecanoate
CID 10990309
4-O-[(E,2S,3R)-2-formamido-3-hydroxyoctadec-4-enyl] 1-O-(2-methoxyethyl) butanedioate
CID 163520977
4-O-[3-hydroxy-2-(octanoylamino)octadec-4-enyl] 1-O-(2-methoxyethyl) butanedioate
CID 163304548
(3-methyl-5-octadec-9-enoyloxypentyl) octadec-9-enoate
CID 91406374
3-methylbutyl (Z)-hexadec-9-enoate
CID 87383164
2-(2-dodecanoyloxyethoxy)ethyl dodecanoate;(Z)-octadec-9-enoic acid
CID 161339452
1-methoxytetradecane;2-(2-propoxyethoxy)ethyl 4-oxopentanoate
CID 158036781
2-[2-(2-hydroxyethoxy)ethoxy]ethyl (E)-octadec-9-enoate
CID 22179243
methyl 9-hydroxyhexadec-7-enoate
CID 73069311
bis[(E)-tridec-6-enyl] butanedioate
CID 101280854

Frequently Asked Questions

What is the IUPAC name of 1-O-[(E,3S)-3-hydroxyoctadec-4-enyl] 4-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl] butanedioate?
The IUPAC name of 1-O-[(E,3S)-3-hydroxyoctadec-4-enyl] 4-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl] butanedioate (CID 126709735) is 1-O-[(E,3S)-3-hydroxyoctadec-4-enyl] 4-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl] butanedioate.
What is the SMILES notation for 1-O-[(E,3S)-3-hydroxyoctadec-4-enyl] 4-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl] butanedioate?
The canonical SMILES for 1-O-[(E,3S)-3-hydroxyoctadec-4-enyl] 4-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl] butanedioate is CCCCCCCCCCCCC/C=C/[C@@H](O)CCOC(=O)CCC(=O)OCCOCCOCCOCCOC.
What is the InChIKey of 1-O-[(E,3S)-3-hydroxyoctadec-4-enyl] 4-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl] butanedioate?
The InChIKey is XBTNNJPFRLTGAX-DHTPLPAHSA-N. The full InChI is InChI=1S/C31H58O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29(32)19-20-39-30(33)17-18-31(34)40-28-27-38-26-25-37-24-23-36-22-21-35-2/h15-16,29,32H,3-14,17-28H2,1-2H3/b16-15+/t29-/m1/s1.
What are the key properties of 1-O-[(E,3S)-3-hydroxyoctadec-4-enyl] 4-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl] butanedioate?
1-O-[(E,3S)-3-hydroxyoctadec-4-enyl] 4-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl] butanedioate has a molecular weight of 574.80 g/mol, XLogP of 5.56, 31 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(E,3S)-3-hydroxyoctadec-4-enyl] 4-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl] butanedioate is sourced from PubChem (CID 126709735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).