2-hydroxyethyl (E)-9-hydroxyoctadec-10-enoate

C20H38O4 — CID 89085788

IUPAC2-hydroxyethyl (E)-9-hydroxyoctadec-10-enoate
SMILESCCCCCCC/C=C/C(O)CCCCCCCC(=O)OCCO
InChIInChI=1S/C20H38O4/c1-2-3-4-5-6-8-11-14-19(22)15-12-9-7-10-13-16-20(23)24-18-17-21/h11,14,19,21-22H,2-10,12-13,15-18H2,1H3/b14-11+
InChIKeyJTYHEAUGJHAFND-SDNWHVSQSA-N
MW342.52 g/mol
LogP4.53
Rot. Bonds17

About 2-hydroxyethyl (E)-9-hydroxyoctadec-10-enoate

2-hydroxyethyl (E)-9-hydroxyoctadec-10-enoate (PubChem CID 89085788) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is 2-hydroxyethyl (E)-9-hydroxyoctadec-10-enoate.

Molecular Properties

Compound Name2-hydroxyethyl (E)-9-hydroxyoctadec-10-enoate
PubChem CID89085788
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name2-hydroxyethyl (E)-9-hydroxyoctadec-10-enoate
SMILESCCCCCCC/C=C/C(O)CCCCCCCC(=O)OCCO
InChIInChI=1S/C20H38O4/c1-2-3-4-5-6-8-11-14-19(22)15-12-9-7-10-13-16-20(23)24-18-17-21/h11,14,19,21-22H,2-10,12-13,15-18H2,1H3/b14-11+
InChIKeyJTYHEAUGJHAFND-SDNWHVSQSA-N
XLogP4.53
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.52
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

methyl 9-hydroxyhexadec-7-enoate
CID 73069311
ethene;2-hydroxyethyl (Z)-octadec-9-enoate
CID 173424780
2-hydroxyethyl octadec-9-enoate;phosphoric acid
CID 170851816
6-[(E)-9-(hydroxymethyl)octadec-10-enoyl]oxyhexyl (E)-9-(hydroxymethyl)octadec-10-enoate;6-[(E)-9-(hydroxymethyl)octadec-10-enoyl]oxyhexyl (E)-10-(hydroxymethyl)octadec-8-enoate;6-[(E)-10-(hydroxymethyl)octadec-8-enoyl]oxyhexyl (E)-10-(hydroxymethyl)octadec-8-enoate
CID 160686500
(E)-octadec-6-ene-1,8-diol
CID 10265918
octacos-10-ene-1,12-diol
CID 86172609
sodium;hydride;2-hydroxyethyl dodecanoate
CID 173434676
henicos-7-en-6-ol
CID 91409967
(3-methyl-5-octadec-9-enoyloxypentyl) octadec-9-enoate
CID 91406374
ethyl 16-hydroxynonadec-14-enoate
CID 86215773
propan-1-ol;propyl octadec-9-enoate
CID 173390111
(E,12R)-12-hydroxyheptadec-10-enoic acid
CID 129382398

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl (E)-9-hydroxyoctadec-10-enoate?
The IUPAC name of 2-hydroxyethyl (E)-9-hydroxyoctadec-10-enoate (CID 89085788) is 2-hydroxyethyl (E)-9-hydroxyoctadec-10-enoate.
What is the SMILES notation for 2-hydroxyethyl (E)-9-hydroxyoctadec-10-enoate?
The canonical SMILES for 2-hydroxyethyl (E)-9-hydroxyoctadec-10-enoate is CCCCCCC/C=C/C(O)CCCCCCCC(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl (E)-9-hydroxyoctadec-10-enoate?
The InChIKey is JTYHEAUGJHAFND-SDNWHVSQSA-N. The full InChI is InChI=1S/C20H38O4/c1-2-3-4-5-6-8-11-14-19(22)15-12-9-7-10-13-16-20(23)24-18-17-21/h11,14,19,21-22H,2-10,12-13,15-18H2,1H3/b14-11+.
What are the key properties of 2-hydroxyethyl (E)-9-hydroxyoctadec-10-enoate?
2-hydroxyethyl (E)-9-hydroxyoctadec-10-enoate has a molecular weight of 342.52 g/mol, XLogP of 4.53, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl (E)-9-hydroxyoctadec-10-enoate is sourced from PubChem (CID 89085788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).