(Z)-octadec-9-enoic acid;2-(phenoxymethyl)oxirane

C27H44O4 — CID 157086332

IUPAC(Z)-octadec-9-enoic acid;2-(phenoxymethyl)oxirane
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.c1ccc(OCC2CO2)cc1
InChIInChI=1S/C18H34O2.C9H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-4-8(5-3-1)10-6-9-7-11-9/h9-10H,2-8,11-17H2,1H3,(H,19,20);1-5,9H,6-7H2/b10-9-;
InChIKeyAECXTXLCRLEUBD-KVVVOXFISA-N
MW432.65 g/mol
LogP7.57
Rot. Bonds18

About (Z)-octadec-9-enoic acid;2-(phenoxymethyl)oxirane

(Z)-octadec-9-enoic acid;2-(phenoxymethyl)oxirane (PubChem CID 157086332) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is (Z)-octadec-9-enoic acid;2-(phenoxymethyl)oxirane.

Molecular Properties

Compound Name(Z)-octadec-9-enoic acid;2-(phenoxymethyl)oxirane
PubChem CID157086332
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name(Z)-octadec-9-enoic acid;2-(phenoxymethyl)oxirane
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.c1ccc(OCC2CO2)cc1
InChIInChI=1S/C18H34O2.C9H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-4-8(5-3-1)10-6-9-7-11-9/h9-10H,2-8,11-17H2,1H3,(H,19,20);1-5,9H,6-7H2/b10-9-;
InChIKeyAECXTXLCRLEUBD-KVVVOXFISA-N
XLogP7.57
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 57.57
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

octadec-9-enoic acid;oxiran-2-ylmethanol
CID 173054254
2-[[4-[(E)-heptadec-11-enyl]phenoxy]methyl]oxirane
CID 101313163
2-[[3-[(E)-heptadec-6-enyl]phenoxy]methyl]oxirane
CID 101313142
2-[[3-[(E)-dodec-6-enyl]phenoxy]methyl]oxirane
CID 101312749
2-[[3-[(E)-non-2-enyl]phenoxy]methyl]oxirane
CID 101312580
2-[[3-[(E)-hexadec-5-enyl]phenoxy]methyl]oxirane
CID 101313050
2-[[3-[(E)-octadec-10-enyl]phenoxy]methyl]oxirane
CID 101313243
2-[[3-[(E)-heptadec-10-enyl]phenoxy]methyl]oxirane
CID 101313146
2-[[3-[(E)-octadec-1-enyl]phenoxy]methyl]oxirane
CID 101313234
(Z)-7-[(3R,4S)-4-(phenoxymethyl)oxolan-3-yl]hept-5-enoic acid
CID 70488027
(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;2-octadecyloxirane
CID 174419582
CID 161458448
CID 161458448

Frequently Asked Questions

What is the IUPAC name of (Z)-octadec-9-enoic acid;2-(phenoxymethyl)oxirane?
The IUPAC name of (Z)-octadec-9-enoic acid;2-(phenoxymethyl)oxirane (CID 157086332) is (Z)-octadec-9-enoic acid;2-(phenoxymethyl)oxirane.
What is the SMILES notation for (Z)-octadec-9-enoic acid;2-(phenoxymethyl)oxirane?
The canonical SMILES for (Z)-octadec-9-enoic acid;2-(phenoxymethyl)oxirane is CCCCCCCC/C=C\CCCCCCCC(=O)O.c1ccc(OCC2CO2)cc1.
What is the InChIKey of (Z)-octadec-9-enoic acid;2-(phenoxymethyl)oxirane?
The InChIKey is AECXTXLCRLEUBD-KVVVOXFISA-N. The full InChI is InChI=1S/C18H34O2.C9H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-4-8(5-3-1)10-6-9-7-11-9/h9-10H,2-8,11-17H2,1H3,(H,19,20);1-5,9H,6-7H2/b10-9-;.
What are the key properties of (Z)-octadec-9-enoic acid;2-(phenoxymethyl)oxirane?
(Z)-octadec-9-enoic acid;2-(phenoxymethyl)oxirane has a molecular weight of 432.65 g/mol, XLogP of 7.57, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-octadec-9-enoic acid;2-(phenoxymethyl)oxirane is sourced from PubChem (CID 157086332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).