1-[2-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]propoxy]-3-[3-[(E)-pentadec-10-enyl]phenoxy]propan-2-ol;2-[1-(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;3-[(E)-pentadec-10-enyl]phenol

C81H134O11 — CID 159279370

IUPAC1-[2-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]propoxy]-3-[3-[(E)-pentadec-10-enyl]phenoxy]propan-2-ol;2-[1-(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;3-[(E)-pentadec-10-enyl]phenol
SMILESCC(COCC1CO1)OCC1CO1.CCCC/C=C/CCCCCCCCCc1cccc(O)c1.CCCC/C=C/CCCCCCCCCc1cccc(OCC(O)COCC(C)OCC(O)COc2cccc(CCCCCCCCC/C=C/CCCC)c2)c1
InChIInChI=1S/C51H84O6.C21H34O.C9H16O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-32-46-34-30-36-50(38-46)56-43-48(52)41-54-40-45(3)55-42-49(53)44-57-51-37-31-35-47(39-51)33-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20;1-7(11-4-9-6-13-9)2-10-3-8-5-12-8/h10-13,30-31,34-39,45,48-49,52-53H,4-9,14-29,32-33,40-44H2,1-3H3;5-6,15,17-19,22H,2-4,7-14,16H2,1H3;7-9H,2-6H2,1H3/b12-10+,13-11+;6-5+;
InChIKeyKYSGMKUNIKFDME-RMGJLOTJSA-N
MW1283.95 g/mol
LogP20.11
Rot. Bonds59

About 1-[2-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]propoxy]-3-[3-[(E)-pentadec-10-enyl]phenoxy]propan-2-ol;2-[1-(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;3-[(E)-pentadec-10-enyl]phenol

1-[2-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]propoxy]-3-[3-[(E)-pentadec-10-enyl]phenoxy]propan-2-ol;2-[1-(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;3-[(E)-pentadec-10-enyl]phenol (PubChem CID 159279370) has the molecular formula C81H134O11 and a molecular weight of 1283.95 g/mol. Its IUPAC name is 1-[2-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]propoxy]-3-[3-[(E)-pentadec-10-enyl]phenoxy]propan-2-ol;2-[1-(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;3-[(E)-pentadec-10-enyl]phenol.

Molecular Properties

Compound Name1-[2-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]propoxy]-3-[3-[(E)-pentadec-10-enyl]phenoxy]propan-2-ol;2-[1-(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;3-[(E)-pentadec-10-enyl]phenol
PubChem CID159279370
Molecular FormulaC81H134O11
Molecular Weight1283.95 g/mol
Exact Mass1282.99
IUPAC Name1-[2-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]propoxy]-3-[3-[(E)-pentadec-10-enyl]phenoxy]propan-2-ol;2-[1-(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;3-[(E)-pentadec-10-enyl]phenol
SMILESCC(COCC1CO1)OCC1CO1.CCCC/C=C/CCCCCCCCCc1cccc(O)c1.CCCC/C=C/CCCCCCCCCc1cccc(OCC(O)COCC(C)OCC(O)COc2cccc(CCCCCCCCC/C=C/CCCC)c2)c1
InChIInChI=1S/C51H84O6.C21H34O.C9H16O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-32-46-34-30-36-50(38-46)56-43-48(52)41-54-40-45(3)55-42-49(53)44-57-51-37-31-35-47(39-51)33-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20;1-7(11-4-9-6-13-9)2-10-3-8-5-12-8/h10-13,30-31,34-39,45,48-49,52-53H,4-9,14-29,32-33,40-44H2,1-3H3;5-6,15,17-19,22H,2-4,7-14,16H2,1H3;7-9H,2-6H2,1H3/b12-10+,13-11+;6-5+;
InChIKeyKYSGMKUNIKFDME-RMGJLOTJSA-N
XLogP20.11
TPSA141.13 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds59
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001283.95
LogP ≤ 520.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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 1-[2-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]propoxy]-3-[3-[(E)-pentadec-10-enyl]phenoxy]propan-2-ol;2-[1-(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;3-[(E)-pentadec-10-enyl]phenol with MolForge

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Related Compounds

1-[2-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]ethoxy]-3-[3-[(E)-pentadec-10-enyl]phenoxy]propan-2-ol
CID 122523102
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)-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-14-enyl]phenoxy]methyl]oxirane
CID 101313247
2-[[3-[(E)-undec-7-enyl]phenoxy]methyl]oxirane
CID 101312689
2-[[3-[(E)-tridec-10-enyl]phenoxy]methyl]oxirane
CID 101312820
2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadecylphenol
CID 88787409
2-[[3-[(E)-non-2-enyl]phenoxy]methyl]oxirane
CID 101312580
2-[[3-[(E)-oct-6-enyl]phenoxy]methyl]oxirane
CID 101312541

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]propoxy]-3-[3-[(E)-pentadec-10-enyl]phenoxy]propan-2-ol;2-[1-(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;3-[(E)-pentadec-10-enyl]phenol?
The IUPAC name of 1-[2-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]propoxy]-3-[3-[(E)-pentadec-10-enyl]phenoxy]propan-2-ol;2-[1-(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;3-[(E)-pentadec-10-enyl]phenol (CID 159279370) is 1-[2-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]propoxy]-3-[3-[(E)-pentadec-10-enyl]phenoxy]propan-2-ol;2-[1-(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;3-[(E)-pentadec-10-enyl]phenol.
What is the SMILES notation for 1-[2-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]propoxy]-3-[3-[(E)-pentadec-10-enyl]phenoxy]propan-2-ol;2-[1-(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;3-[(E)-pentadec-10-enyl]phenol?
The canonical SMILES for 1-[2-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]propoxy]-3-[3-[(E)-pentadec-10-enyl]phenoxy]propan-2-ol;2-[1-(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;3-[(E)-pentadec-10-enyl]phenol is CC(COCC1CO1)OCC1CO1.CCCC/C=C/CCCCCCCCCc1cccc(O)c1.CCCC/C=C/CCCCCCCCCc1cccc(OCC(O)COCC(C)OCC(O)COc2cccc(CCCCCCCCC/C=C/CCCC)c2)c1.
What is the InChIKey of 1-[2-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]propoxy]-3-[3-[(E)-pentadec-10-enyl]phenoxy]propan-2-ol;2-[1-(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;3-[(E)-pentadec-10-enyl]phenol?
The InChIKey is KYSGMKUNIKFDME-RMGJLOTJSA-N. The full InChI is InChI=1S/C51H84O6.C21H34O.C9H16O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-32-46-34-30-36-50(38-46)56-43-48(52)41-54-40-45(3)55-42-49(53)44-57-51-37-31-35-47(39-51)33-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20;1-7(11-4-9-6-13-9)2-10-3-8-5-12-8/h10-13,30-31,34-39,45,48-49,52-53H,4-9,14-29,32-33,40-44H2,1-3H3;5-6,15,17-19,22H,2-4,7-14,16H2,1H3;7-9H,2-6H2,1H3/b12-10+,13-11+;6-5+;.
What are the key properties of 1-[2-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]propoxy]-3-[3-[(E)-pentadec-10-enyl]phenoxy]propan-2-ol;2-[1-(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;3-[(E)-pentadec-10-enyl]phenol?
1-[2-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]propoxy]-3-[3-[(E)-pentadec-10-enyl]phenoxy]propan-2-ol;2-[1-(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;3-[(E)-pentadec-10-enyl]phenol has a molecular weight of 1283.95 g/mol, XLogP of 20.11, 59 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]propoxy]-3-[3-[(E)-pentadec-10-enyl]phenoxy]propan-2-ol;2-[1-(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;3-[(E)-pentadec-10-enyl]phenol is sourced from PubChem (CID 159279370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).