1-[3-prop-2-ynoxy-5-(tetradecan-7-yloxymethyl)-4-tridecan-6-yloxyoxolan-2-yl]pyrimidine-2,4-dione

C39H68N2O6 — CID 134223463

IUPAC1-[3-prop-2-ynoxy-5-(tetradecan-7-yloxymethyl)-4-tridecan-6-yloxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESC#CCOC1C(OC(CCCCC)CCCCCCC)C(COC(CCCCCC)CCCCCCC)OC1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C39H68N2O6/c1-6-11-15-18-22-25-32(24-21-17-13-8-3)45-31-34-36(46-33(26-20-14-9-4)27-23-19-16-12-7-2)37(44-30-10-5)38(47-34)41-29-28-35(42)40-39(41)43/h5,28-29,32-34,36-38H,6-9,11-27,30-31H2,1-4H3,(H,40,42,43)
InChIKeyLOYOKZVSJVVONU-UHFFFAOYSA-N
MW660.98 g/mol
LogP8.86
Rot. Bonds29

About 1-[3-prop-2-ynoxy-5-(tetradecan-7-yloxymethyl)-4-tridecan-6-yloxyoxolan-2-yl]pyrimidine-2,4-dione

1-[3-prop-2-ynoxy-5-(tetradecan-7-yloxymethyl)-4-tridecan-6-yloxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 134223463) has the molecular formula C39H68N2O6 and a molecular weight of 660.98 g/mol. Its IUPAC name is 1-[3-prop-2-ynoxy-5-(tetradecan-7-yloxymethyl)-4-tridecan-6-yloxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-prop-2-ynoxy-5-(tetradecan-7-yloxymethyl)-4-tridecan-6-yloxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID134223463
Molecular FormulaC39H68N2O6
Molecular Weight660.98 g/mol
Exact Mass660.51
IUPAC Name1-[3-prop-2-ynoxy-5-(tetradecan-7-yloxymethyl)-4-tridecan-6-yloxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESC#CCOC1C(OC(CCCCC)CCCCCCC)C(COC(CCCCCC)CCCCCCC)OC1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C39H68N2O6/c1-6-11-15-18-22-25-32(24-21-17-13-8-3)45-31-34-36(46-33(26-20-14-9-4)27-23-19-16-12-7-2)37(44-30-10-5)38(47-34)41-29-28-35(42)40-39(41)43/h5,28-29,32-34,36-38H,6-9,11-27,30-31H2,1-4H3,(H,40,42,43)
InChIKeyLOYOKZVSJVVONU-UHFFFAOYSA-N
XLogP8.86
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.98
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,3S,5R)-4-propan-2-yloxy-5-(propan-2-yloxymethyl)-3-prop-2-ynoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 118461488
1-[(2R,3S,5R)-4-methoxy-5-(methoxymethyl)-3-prop-2-ynoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 118461754
1-[(2R,3S,5R)-5-ethyl-3-methoxy-4-prop-2-ynoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 174082533
[5-(2,4-dioxopyrimidin-1-yl)-2-(fluorooxymethyl)-4-hexadecoxyoxolan-3-yl]oxy-methylphosphinic acid;ethane
CID 170630488
1-[5-(aminomethyl)-3-hexadecoxy-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 177181973
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(hexanoyloxy)oxolan-2-yl]methyl hexanoate
CID 101181117
1-[3-heptoxy-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 20762853
1-[(2R,5R)-5-ethyl-3-methoxy-4-propan-2-yloxyoxolan-2-yl]pyrimidine-2,4-dione
CID 174076442
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecanoate
CID 11179160
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate
CID 25171496
1-[(2R,3R,4S,5R)-5-(5-fluorodecylperoxymethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 87167984
1-[(2S,4S,5R)-5-ethyl-3,4-dimethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 173465347

Frequently Asked Questions

What is the IUPAC name of 1-[3-prop-2-ynoxy-5-(tetradecan-7-yloxymethyl)-4-tridecan-6-yloxyoxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-prop-2-ynoxy-5-(tetradecan-7-yloxymethyl)-4-tridecan-6-yloxyoxolan-2-yl]pyrimidine-2,4-dione (CID 134223463) is 1-[3-prop-2-ynoxy-5-(tetradecan-7-yloxymethyl)-4-tridecan-6-yloxyoxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-prop-2-ynoxy-5-(tetradecan-7-yloxymethyl)-4-tridecan-6-yloxyoxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-prop-2-ynoxy-5-(tetradecan-7-yloxymethyl)-4-tridecan-6-yloxyoxolan-2-yl]pyrimidine-2,4-dione is C#CCOC1C(OC(CCCCC)CCCCCCC)C(COC(CCCCCC)CCCCCCC)OC1n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[3-prop-2-ynoxy-5-(tetradecan-7-yloxymethyl)-4-tridecan-6-yloxyoxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is LOYOKZVSJVVONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H68N2O6/c1-6-11-15-18-22-25-32(24-21-17-13-8-3)45-31-34-36(46-33(26-20-14-9-4)27-23-19-16-12-7-2)37(44-30-10-5)38(47-34)41-29-28-35(42)40-39(41)43/h5,28-29,32-34,36-38H,6-9,11-27,30-31H2,1-4H3,(H,40,42,43).
What are the key properties of 1-[3-prop-2-ynoxy-5-(tetradecan-7-yloxymethyl)-4-tridecan-6-yloxyoxolan-2-yl]pyrimidine-2,4-dione?
1-[3-prop-2-ynoxy-5-(tetradecan-7-yloxymethyl)-4-tridecan-6-yloxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 660.98 g/mol, XLogP of 8.86, 29 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-prop-2-ynoxy-5-(tetradecan-7-yloxymethyl)-4-tridecan-6-yloxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 134223463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).