2-[[(Z)-octadec-9-enoxy]methyl]oxirane;1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-ol

C50H98O5 — CID 158034991

IUPAC2-[[(Z)-octadec-9-enoxy]methyl]oxirane;1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-ol
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(O)COCCCCCCCC.CCCCCCCC/C=C\CCCCCCCCOCC1CO1
InChIInChI=1S/C29H58O3.C21H40O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-32-28-29(30)27-31-25-23-21-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-21-20-23-21/h14-15,29-30H,3-13,16-28H2,1-2H3;9-10,21H,2-8,11-20H2,1H3/b15-14-;10-9-
InChIKeyFHQGHVQMSGPPKK-MVUUVZGESA-N
MW779.33 g/mol
LogP15.22
Rot. Bonds45

About 2-[[(Z)-octadec-9-enoxy]methyl]oxirane;1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-ol

2-[[(Z)-octadec-9-enoxy]methyl]oxirane;1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-ol (PubChem CID 158034991) has the molecular formula C50H98O5 and a molecular weight of 779.33 g/mol. Its IUPAC name is 2-[[(Z)-octadec-9-enoxy]methyl]oxirane;1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-ol.

Molecular Properties

Compound Name2-[[(Z)-octadec-9-enoxy]methyl]oxirane;1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-ol
PubChem CID158034991
Molecular FormulaC50H98O5
Molecular Weight779.33 g/mol
Exact Mass778.74
IUPAC Name2-[[(Z)-octadec-9-enoxy]methyl]oxirane;1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-ol
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(O)COCCCCCCCC.CCCCCCCC/C=C\CCCCCCCCOCC1CO1
InChIInChI=1S/C29H58O3.C21H40O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-32-28-29(30)27-31-25-23-21-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-21-20-23-21/h14-15,29-30H,3-13,16-28H2,1-2H3;9-10,21H,2-8,11-20H2,1H3/b15-14-;10-9-
InChIKeyFHQGHVQMSGPPKK-MVUUVZGESA-N
XLogP15.22
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds45
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.33
LogP ≤ 515.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze 2-[[(Z)-octadec-9-enoxy]methyl]oxirane;1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-ol with MolForge

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Related Compounds

2-(octadecoxymethyl)oxirane;bis(propane-1,2,3-triol)
CID 19926009
(2S)-1-methoxy-3-nonadec-6-enoxypropan-2-ol
CID 91608412
1-methoxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propan-2-ol;2-[4-(oxiran-2-ylmethoxy)butoxymethyl]oxirane
CID 162098827
2-(octoxymethyl)oxirane;2-(tetradecoxymethyl)oxirane
CID 174518537
2-(decoxymethyl)oxirane;2-(nonoxymethyl)oxirane;2-(octoxymethyl)oxirane
CID 71311396
2-(hexoxymethyl)oxirane;2-(pentoxymethyl)oxirane
CID 159895637
2-(tricosoxymethyl)oxirane
CID 57227005
(2S)-2-(octoxymethyl)oxirane
CID 87274801
2-(pentoxymethyl)oxirane
CID 160890113
3-[(E)-hexadec-7-enoxy]propane-1,2-diol
CID 10470922
2-(pentadec-2-enoxymethyl)oxirane
CID 175115833
3-[(E)-octadec-11-enoxy]propane-1,2-diol
CID 50987897

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-octadec-9-enoxy]methyl]oxirane;1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-ol?
The IUPAC name of 2-[[(Z)-octadec-9-enoxy]methyl]oxirane;1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-ol (CID 158034991) is 2-[[(Z)-octadec-9-enoxy]methyl]oxirane;1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-ol.
What is the SMILES notation for 2-[[(Z)-octadec-9-enoxy]methyl]oxirane;1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-ol?
The canonical SMILES for 2-[[(Z)-octadec-9-enoxy]methyl]oxirane;1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-ol is CCCCCCCC/C=C\CCCCCCCCOCC(O)COCCCCCCCC.CCCCCCCC/C=C\CCCCCCCCOCC1CO1.
What is the InChIKey of 2-[[(Z)-octadec-9-enoxy]methyl]oxirane;1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-ol?
The InChIKey is FHQGHVQMSGPPKK-MVUUVZGESA-N. The full InChI is InChI=1S/C29H58O3.C21H40O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-32-28-29(30)27-31-25-23-21-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-21-20-23-21/h14-15,29-30H,3-13,16-28H2,1-2H3;9-10,21H,2-8,11-20H2,1H3/b15-14-;10-9-.
What are the key properties of 2-[[(Z)-octadec-9-enoxy]methyl]oxirane;1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-ol?
2-[[(Z)-octadec-9-enoxy]methyl]oxirane;1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-ol has a molecular weight of 779.33 g/mol, XLogP of 15.22, 45 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-octadec-9-enoxy]methyl]oxirane;1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-ol is sourced from PubChem (CID 158034991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).