1-[(Z)-octadec-9-en-7-yl]oxypropan-2-ol

C21H42O2 — CID 173440368

IUPAC1-[(Z)-octadec-9-en-7-yl]oxypropan-2-ol
SMILESCCCCCCCC/C=C\CC(CCCCCC)OCC(C)O
InChIInChI=1S/C21H42O2/c1-4-6-8-10-11-12-13-14-16-18-21(23-19-20(3)22)17-15-9-7-5-2/h14,16,20-22H,4-13,15,17-19H2,1-3H3/b16-14-
InChIKeyAAAFPAXVGIJLCD-PEZBUJJGSA-N
MW326.57 g/mol
LogP6.42
Rot. Bonds17

About 1-[(Z)-octadec-9-en-7-yl]oxypropan-2-ol

1-[(Z)-octadec-9-en-7-yl]oxypropan-2-ol (PubChem CID 173440368) has the molecular formula C21H42O2 and a molecular weight of 326.57 g/mol. Its IUPAC name is 1-[(Z)-octadec-9-en-7-yl]oxypropan-2-ol.

Molecular Properties

Compound Name1-[(Z)-octadec-9-en-7-yl]oxypropan-2-ol
PubChem CID173440368
Molecular FormulaC21H42O2
Molecular Weight326.57 g/mol
Exact Mass326.32
IUPAC Name1-[(Z)-octadec-9-en-7-yl]oxypropan-2-ol
SMILESCCCCCCCC/C=C\CC(CCCCCC)OCC(C)O
InChIInChI=1S/C21H42O2/c1-4-6-8-10-11-12-13-14-16-18-21(23-19-20(3)22)17-15-9-7-5-2/h14,16,20-22H,4-13,15,17-19H2,1-3H3/b16-14-
InChIKeyAAAFPAXVGIJLCD-PEZBUJJGSA-N
XLogP6.42
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.57
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(Z)-henicos-12-en-2-ol
CID 141141779
heptadec-9-en-2-ol
CID 54154410
icos-9-en-2-ol
CID 91416664
(E)-10-methyloctadec-7-ene
CID 173194246
(Z)-tridec-7-en-2-ol
CID 89138962
(Z)-octadec-10-en-8-ol
CID 173051806
(Z)-pentadec-8-en-6-ol
CID 10398809
(E,10S)-henicos-7-en-10-ol
CID 14607531
(E)-dodec-5-en-2-ol
CID 10511710
(E)-20-methyloctacos-4-ene
CID 173194294
tetracos-5-en-2-ol
CID 173208999
(E)-tridec-8-en-2-ol
CID 173250287

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-octadec-9-en-7-yl]oxypropan-2-ol?
The IUPAC name of 1-[(Z)-octadec-9-en-7-yl]oxypropan-2-ol (CID 173440368) is 1-[(Z)-octadec-9-en-7-yl]oxypropan-2-ol.
What is the SMILES notation for 1-[(Z)-octadec-9-en-7-yl]oxypropan-2-ol?
The canonical SMILES for 1-[(Z)-octadec-9-en-7-yl]oxypropan-2-ol is CCCCCCCC/C=C\CC(CCCCCC)OCC(C)O.
What is the InChIKey of 1-[(Z)-octadec-9-en-7-yl]oxypropan-2-ol?
The InChIKey is AAAFPAXVGIJLCD-PEZBUJJGSA-N. The full InChI is InChI=1S/C21H42O2/c1-4-6-8-10-11-12-13-14-16-18-21(23-19-20(3)22)17-15-9-7-5-2/h14,16,20-22H,4-13,15,17-19H2,1-3H3/b16-14-.
What are the key properties of 1-[(Z)-octadec-9-en-7-yl]oxypropan-2-ol?
1-[(Z)-octadec-9-en-7-yl]oxypropan-2-ol has a molecular weight of 326.57 g/mol, XLogP of 6.42, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-octadec-9-en-7-yl]oxypropan-2-ol is sourced from PubChem (CID 173440368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).