2-[(10R,11R)-11-(methoxymethoxy)pentacos-1-yn-10-yl]oxyoxane

C32H60O4 — CID 134885169

IUPAC2-[(10R,11R)-11-(methoxymethoxy)pentacos-1-yn-10-yl]oxyoxane
SMILESC#CCCCCCCC[C@@H](OC1CCCCO1)[C@@H](CCCCCCCCCCCCCC)OCOC
InChIInChI=1S/C32H60O4/c1-4-6-8-10-12-13-14-15-16-18-19-21-25-30(35-29-33-3)31(36-32-27-23-24-28-34-32)26-22-20-17-11-9-7-5-2/h2,30-32H,4,6-29H2,1,3H3/t30-,31-,32?/m1/s1
InChIKeyYUIHXTSJJORPKY-BDMLFTSDSA-N
MW508.83 g/mol
LogP9.34
Rot. Bonds26

About 2-[(10R,11R)-11-(methoxymethoxy)pentacos-1-yn-10-yl]oxyoxane

2-[(10R,11R)-11-(methoxymethoxy)pentacos-1-yn-10-yl]oxyoxane (PubChem CID 134885169) has the molecular formula C32H60O4 and a molecular weight of 508.83 g/mol. Its IUPAC name is 2-[(10R,11R)-11-(methoxymethoxy)pentacos-1-yn-10-yl]oxyoxane.

Molecular Properties

Compound Name2-[(10R,11R)-11-(methoxymethoxy)pentacos-1-yn-10-yl]oxyoxane
PubChem CID134885169
Molecular FormulaC32H60O4
Molecular Weight508.83 g/mol
Exact Mass508.45
IUPAC Name2-[(10R,11R)-11-(methoxymethoxy)pentacos-1-yn-10-yl]oxyoxane
SMILESC#CCCCCCCC[C@@H](OC1CCCCO1)[C@@H](CCCCCCCCCCCCCC)OCOC
InChIInChI=1S/C32H60O4/c1-4-6-8-10-12-13-14-15-16-18-19-21-25-30(35-29-33-3)31(36-32-27-23-24-28-34-32)26-22-20-17-11-9-7-5-2/h2,30-32H,4,6-29H2,1,3H3/t30-,31-,32?/m1/s1
InChIKeyYUIHXTSJJORPKY-BDMLFTSDSA-N
XLogP9.34
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.83
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2H-Pyran, tetrahydro-2-(9-tetradecyn-1-yloxy)-
CID 89211
2H-Pyran, tetrahydro-2-(11-tetradecyn-1-yloxy)-
CID 116741
Npc98736
CID 543312
Tetrahydro-2-(12-pentadecynyloxy)-2H-pyran
CID 41961
2-((S)-Dec-1-yn-5-yloxy)tetrahydro-2H-pyran
CID 11149121
Tetrahydropyranyloxypentadec-10-yne
CID 11174315
2-(7-Hexadecynyloxy)-tetrahydropyran
CID 85775336
2-(Octadec-17-yn-1-yloxy)tetrahydro-2h-pyran
CID 129840364
2H-Pyran, 2-(11,13-hexadecadiyn-1-yloxy)tetrahydro-
CID 3085575
2H-Pyran, tetrahydro-2-(12-tetradecynyloxy)-
CID 558904
1-Tetrahydropyranyloxy-9-octadecyne
CID 11024558
2-Heptadec-13-ynoxyoxane
CID 11099777

Frequently Asked Questions

What is the IUPAC name of 2-[(10R,11R)-11-(methoxymethoxy)pentacos-1-yn-10-yl]oxyoxane?
The IUPAC name of 2-[(10R,11R)-11-(methoxymethoxy)pentacos-1-yn-10-yl]oxyoxane (CID 134885169) is 2-[(10R,11R)-11-(methoxymethoxy)pentacos-1-yn-10-yl]oxyoxane.
What is the SMILES notation for 2-[(10R,11R)-11-(methoxymethoxy)pentacos-1-yn-10-yl]oxyoxane?
The canonical SMILES for 2-[(10R,11R)-11-(methoxymethoxy)pentacos-1-yn-10-yl]oxyoxane is C#CCCCCCCC[C@@H](OC1CCCCO1)[C@@H](CCCCCCCCCCCCCC)OCOC.
What is the InChIKey of 2-[(10R,11R)-11-(methoxymethoxy)pentacos-1-yn-10-yl]oxyoxane?
The InChIKey is YUIHXTSJJORPKY-BDMLFTSDSA-N. The full InChI is InChI=1S/C32H60O4/c1-4-6-8-10-12-13-14-15-16-18-19-21-25-30(35-29-33-3)31(36-32-27-23-24-28-34-32)26-22-20-17-11-9-7-5-2/h2,30-32H,4,6-29H2,1,3H3/t30-,31-,32?/m1/s1.
What are the key properties of 2-[(10R,11R)-11-(methoxymethoxy)pentacos-1-yn-10-yl]oxyoxane?
2-[(10R,11R)-11-(methoxymethoxy)pentacos-1-yn-10-yl]oxyoxane has a molecular weight of 508.83 g/mol, XLogP of 9.34, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10R,11R)-11-(methoxymethoxy)pentacos-1-yn-10-yl]oxyoxane is sourced from PubChem (CID 134885169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).