ethane-1,2-diol;octadec-9-enoic acid;oxirane

C22H44O5 — CID 173066002

IUPACethane-1,2-diol;octadec-9-enoic acid;oxirane
SMILESC1CO1.CCCCCCCCC=CCCCCCCCC(=O)O.OCCO
InChIInChI=1S/C18H34O2.C2H6O2.C2H4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3-1-2-4;1-2-3-1/h9-10H,2-8,11-17H2,1H3,(H,19,20);3-4H,1-2H2;1-2H2
InChIKeyGIRFMDPSRURDEN-UHFFFAOYSA-N
MW388.59 g/mol
LogP5.10
Rot. Bonds16

About ethane-1,2-diol;octadec-9-enoic acid;oxirane

ethane-1,2-diol;octadec-9-enoic acid;oxirane (PubChem CID 173066002) has the molecular formula C22H44O5 and a molecular weight of 388.59 g/mol. Its IUPAC name is ethane-1,2-diol;octadec-9-enoic acid;oxirane.

Molecular Properties

Compound Nameethane-1,2-diol;octadec-9-enoic acid;oxirane
PubChem CID173066002
Molecular FormulaC22H44O5
Molecular Weight388.59 g/mol
Exact Mass388.32
IUPAC Nameethane-1,2-diol;octadec-9-enoic acid;oxirane
SMILESC1CO1.CCCCCCCCC=CCCCCCCCC(=O)O.OCCO
InChIInChI=1S/C18H34O2.C2H6O2.C2H4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3-1-2-4;1-2-3-1/h9-10H,2-8,11-17H2,1H3,(H,19,20);3-4H,1-2H2;1-2H2
InChIKeyGIRFMDPSRURDEN-UHFFFAOYSA-N
XLogP5.10
TPSA90.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.59
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(ethane-1,2-diol);(Z)-octadec-9-enoic acid
CID 87653500
(Z)-docos-13-en-1-ol;tetradecanoic acid
CID 175083189
butane-1,4-diol;octadec-9-enoic acid
CID 57346584
(Z)-docos-13-en-1-ol;octadecanoic acid
CID 174497002
hexadecanoic acid;(Z)-octadec-9-en-1-ol
CID 174574592
docosanoic acid;(Z)-docos-13-en-1-ol
CID 174511877
butan-1-ol;tris((Z)-octadec-9-enoic acid)
CID 175775757
ethanol;(Z)-octadec-9-enoic acid
CID 86591822
(E)-octadec-8-enoic acid
CID 5282758
(Z)-icos-10-enoic acid
CID 14513469
(Z)-hexadec-6-enoic acid;bis((Z)-hexadec-9-enoic acid)
CID 87285116
docosa-7,15-dienoic acid
CID 71359760

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;octadec-9-enoic acid;oxirane?
The IUPAC name of ethane-1,2-diol;octadec-9-enoic acid;oxirane (CID 173066002) is ethane-1,2-diol;octadec-9-enoic acid;oxirane.
What is the SMILES notation for ethane-1,2-diol;octadec-9-enoic acid;oxirane?
The canonical SMILES for ethane-1,2-diol;octadec-9-enoic acid;oxirane is C1CO1.CCCCCCCCC=CCCCCCCCC(=O)O.OCCO.
What is the InChIKey of ethane-1,2-diol;octadec-9-enoic acid;oxirane?
The InChIKey is GIRFMDPSRURDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2.C2H6O2.C2H4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3-1-2-4;1-2-3-1/h9-10H,2-8,11-17H2,1H3,(H,19,20);3-4H,1-2H2;1-2H2.
What are the key properties of ethane-1,2-diol;octadec-9-enoic acid;oxirane?
ethane-1,2-diol;octadec-9-enoic acid;oxirane has a molecular weight of 388.59 g/mol, XLogP of 5.10, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;octadec-9-enoic acid;oxirane is sourced from PubChem (CID 173066002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).