(2S)-3-[(Z)-icos-9-enoxy]propane-1,2-diol

C23H46O3 — CID 101143228

IUPAC(2S)-3-[(Z)-icos-9-enoxy]propane-1,2-diol
SMILESCCCCCCCCCC/C=C\CCCCCCCCOC[C@@H](O)CO
InChIInChI=1S/C23H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-22-23(25)21-24/h11-12,23-25H,2-10,13-22H2,1H3/b12-11-/t23-/m0/s1
InChIKeyPZNQQDRPNQUIIG-DGVDTQEHSA-N
MW370.62 g/mol
LogP6.17
Rot. Bonds21

About (2S)-3-[(Z)-icos-9-enoxy]propane-1,2-diol

(2S)-3-[(Z)-icos-9-enoxy]propane-1,2-diol (PubChem CID 101143228) has the molecular formula C23H46O3 and a molecular weight of 370.62 g/mol. Its IUPAC name is (2S)-3-[(Z)-icos-9-enoxy]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(Z)-icos-9-enoxy]propane-1,2-diol
PubChem CID101143228
Molecular FormulaC23H46O3
Molecular Weight370.62 g/mol
Exact Mass370.34
IUPAC Name(2S)-3-[(Z)-icos-9-enoxy]propane-1,2-diol
SMILESCCCCCCCCCC/C=C\CCCCCCCCOC[C@@H](O)CO
InChIInChI=1S/C23H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-22-23(25)21-24/h11-12,23-25H,2-10,13-22H2,1H3/b12-11-/t23-/m0/s1
InChIKeyPZNQQDRPNQUIIG-DGVDTQEHSA-N
XLogP6.17
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.62
LogP ≤ 56.17
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'}

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Related Compounds

3-[(E)-octadec-11-enoxy]propane-1,2-diol
CID 50987897
3-[(E)-hexadec-7-enoxy]propane-1,2-diol
CID 10470922
3-[(E)-dec-5-enoxy]propane-1,2-diol
CID 101275410
3-[(E)-dec-6-enoxy]propane-1,2-diol
CID 101275411
3-[(10Z,13Z)-octadeca-10,13-dienoxy]propane-1,2-diol
CID 126713587
1-octadec-9-enoxyoctadec-9-ene;decakis(propane-1,2,3-triol)
CID 173155242
(Z)-1-[(Z)-octadec-9-enoxy]octadec-9-ene;bis(propane-1,2,3-triol)
CID 87482506
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
3-heptoxypropane-1,2-diol;hydrate
CID 22908564
(2S)-3-pentoxypropane-1,2-diol
CID 56628191
(2R)-3-[(E)-octadec-2-enoxy]propane-1,2-diol
CID 178047606
(2S)-1-methoxy-3-nonadec-6-enoxypropan-2-ol
CID 91608412

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(Z)-icos-9-enoxy]propane-1,2-diol?
The IUPAC name of (2S)-3-[(Z)-icos-9-enoxy]propane-1,2-diol (CID 101143228) is (2S)-3-[(Z)-icos-9-enoxy]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(Z)-icos-9-enoxy]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(Z)-icos-9-enoxy]propane-1,2-diol is CCCCCCCCCC/C=C\CCCCCCCCOC[C@@H](O)CO.
What is the InChIKey of (2S)-3-[(Z)-icos-9-enoxy]propane-1,2-diol?
The InChIKey is PZNQQDRPNQUIIG-DGVDTQEHSA-N. The full InChI is InChI=1S/C23H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-22-23(25)21-24/h11-12,23-25H,2-10,13-22H2,1H3/b12-11-/t23-/m0/s1.
What are the key properties of (2S)-3-[(Z)-icos-9-enoxy]propane-1,2-diol?
(2S)-3-[(Z)-icos-9-enoxy]propane-1,2-diol has a molecular weight of 370.62 g/mol, XLogP of 6.17, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(Z)-icos-9-enoxy]propane-1,2-diol is sourced from PubChem (CID 101143228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).