ethene;2-hydroxyethyl (Z)-octadec-9-enoate

C36H70O3 — CID 173424780

IUPACethene;2-hydroxyethyl (Z)-octadec-9-enoate
SMILESC=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.CCCCCCCC/C=C\CCCCCCCC(=O)OCCO
InChIInChI=1S/C20H38O3.8C2H4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21;8*1-2/h9-10,21H,2-8,11-19H2,1H3;8*1-2H2/b10-9-;;;;;;;;
InChIKeyJTHWEWZCRVMRAK-UOFCSKMSSA-N
MW550.95 g/mol
LogP11.98
Rot. Bonds17

About ethene;2-hydroxyethyl (Z)-octadec-9-enoate

ethene;2-hydroxyethyl (Z)-octadec-9-enoate (PubChem CID 173424780) has the molecular formula C36H70O3 and a molecular weight of 550.95 g/mol. Its IUPAC name is ethene;2-hydroxyethyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Nameethene;2-hydroxyethyl (Z)-octadec-9-enoate
PubChem CID173424780
Molecular FormulaC36H70O3
Molecular Weight550.95 g/mol
Exact Mass550.53
IUPAC Nameethene;2-hydroxyethyl (Z)-octadec-9-enoate
SMILESC=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.CCCCCCCC/C=C\CCCCCCCC(=O)OCCO
InChIInChI=1S/C20H38O3.8C2H4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21;8*1-2/h9-10,21H,2-8,11-19H2,1H3;8*1-2H2/b10-9-;;;;;;;;
InChIKeyJTHWEWZCRVMRAK-UOFCSKMSSA-N
XLogP11.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.95
LogP ≤ 511.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-hydroxyethyl octadec-9-enoate;phosphoric acid
CID 170851816
ethene;2-hydroxyethyl hexadecanoate
CID 87221064
propan-1-ol;propyl octadec-9-enoate
CID 173390111
2-[2-(2-hydroxyethoxy)ethoxy]ethyl (E)-octadec-9-enoate
CID 22179243
27-hydroxyheptacosyl icos-11-enoate
CID 170564361
19-hydroxynonadecyl (Z)-hexadec-9-enoate
CID 166097732
19-hydroxynonadecyl icos-13-enoate
CID 166097726
25-hydroxypentacosyl icos-13-enoate
CID 166097569
[(Z)-non-3-enyl] 8-hydroxyoctanoate
CID 172621176
32-hydroxydotriacontyl icos-13-enoate
CID 166098294
4-hydroxybutyl (Z)-octadec-9-enoate
CID 6432871
13-hydroxytridecyl tetracos-15-enoate
CID 166098217

Frequently Asked Questions

What is the IUPAC name of ethene;2-hydroxyethyl (Z)-octadec-9-enoate?
The IUPAC name of ethene;2-hydroxyethyl (Z)-octadec-9-enoate (CID 173424780) is ethene;2-hydroxyethyl (Z)-octadec-9-enoate.
What is the SMILES notation for ethene;2-hydroxyethyl (Z)-octadec-9-enoate?
The canonical SMILES for ethene;2-hydroxyethyl (Z)-octadec-9-enoate is C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.CCCCCCCC/C=C\CCCCCCCC(=O)OCCO.
What is the InChIKey of ethene;2-hydroxyethyl (Z)-octadec-9-enoate?
The InChIKey is JTHWEWZCRVMRAK-UOFCSKMSSA-N. The full InChI is InChI=1S/C20H38O3.8C2H4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21;8*1-2/h9-10,21H,2-8,11-19H2,1H3;8*1-2H2/b10-9-;;;;;;;;.
What are the key properties of ethene;2-hydroxyethyl (Z)-octadec-9-enoate?
ethene;2-hydroxyethyl (Z)-octadec-9-enoate has a molecular weight of 550.95 g/mol, XLogP of 11.98, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;2-hydroxyethyl (Z)-octadec-9-enoate is sourced from PubChem (CID 173424780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).