octadec-9-enoic acid;oxiran-2-ylmethanol

C21H40O4 — CID 173054254

IUPACoctadec-9-enoic acid;oxiran-2-ylmethanol
SMILESCCCCCCCCC=CCCCCCCCC(=O)O.OCC1CO1
InChIInChI=1S/C18H34O2.C3H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;4-1-3-2-5-3/h9-10H,2-8,11-17H2,1H3,(H,19,20);3-4H,1-2H2
InChIKeyFECJXNBIOXHUJB-UHFFFAOYSA-N
MW356.55 g/mol
LogP5.49
Rot. Bonds16

About octadec-9-enoic acid;oxiran-2-ylmethanol

octadec-9-enoic acid;oxiran-2-ylmethanol (PubChem CID 173054254) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is octadec-9-enoic acid;oxiran-2-ylmethanol.

Molecular Properties

Compound Nameoctadec-9-enoic acid;oxiran-2-ylmethanol
PubChem CID173054254
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Nameoctadec-9-enoic acid;oxiran-2-ylmethanol
SMILESCCCCCCCCC=CCCCCCCCC(=O)O.OCC1CO1
InChIInChI=1S/C18H34O2.C3H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;4-1-3-2-5-3/h9-10H,2-8,11-17H2,1H3,(H,19,20);3-4H,1-2H2
InChIKeyFECJXNBIOXHUJB-UHFFFAOYSA-N
XLogP5.49
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

cadmium;bis((E)-octadec-9-enoic acid)
CID 156767873
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
(E)-hexadec-8-enoic acid
CID 6430788
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939

Frequently Asked Questions

What is the IUPAC name of octadec-9-enoic acid;oxiran-2-ylmethanol?
The IUPAC name of octadec-9-enoic acid;oxiran-2-ylmethanol (CID 173054254) is octadec-9-enoic acid;oxiran-2-ylmethanol.
What is the SMILES notation for octadec-9-enoic acid;oxiran-2-ylmethanol?
The canonical SMILES for octadec-9-enoic acid;oxiran-2-ylmethanol is CCCCCCCCC=CCCCCCCCC(=O)O.OCC1CO1.
What is the InChIKey of octadec-9-enoic acid;oxiran-2-ylmethanol?
The InChIKey is FECJXNBIOXHUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2.C3H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;4-1-3-2-5-3/h9-10H,2-8,11-17H2,1H3,(H,19,20);3-4H,1-2H2.
What are the key properties of octadec-9-enoic acid;oxiran-2-ylmethanol?
octadec-9-enoic acid;oxiran-2-ylmethanol has a molecular weight of 356.55 g/mol, XLogP of 5.49, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadec-9-enoic acid;oxiran-2-ylmethanol is sourced from PubChem (CID 173054254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).