2-[(4R)-4-(methoxymethoxy)octadec-9-ynoxy]oxane

C25H46O4 — CID 102157587

IUPAC2-[(4R)-4-(methoxymethoxy)octadec-9-ynoxy]oxane
SMILESCCCCCCCCC#CCCCC[C@H](CCCOC1CCCCO1)OCOC
InChIInChI=1S/C25H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-24(29-23-26-2)19-17-22-28-25-20-15-16-21-27-25/h24-25H,3-9,12-23H2,1-2H3/t24-,25?/m1/s1
InChIKeyXAOYSCYTCSMGMX-IKOFQBKESA-N
MW410.64 g/mol
LogP6.61
Rot. Bonds18

About 2-[(4R)-4-(methoxymethoxy)octadec-9-ynoxy]oxane

2-[(4R)-4-(methoxymethoxy)octadec-9-ynoxy]oxane (PubChem CID 102157587) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is 2-[(4R)-4-(methoxymethoxy)octadec-9-ynoxy]oxane.

Molecular Properties

Compound Name2-[(4R)-4-(methoxymethoxy)octadec-9-ynoxy]oxane
PubChem CID102157587
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Name2-[(4R)-4-(methoxymethoxy)octadec-9-ynoxy]oxane
SMILESCCCCCCCCC#CCCCC[C@H](CCCOC1CCCCO1)OCOC
InChIInChI=1S/C25H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-24(29-23-26-2)19-17-22-28-25-20-15-16-21-27-25/h24-25H,3-9,12-23H2,1-2H3/t24-,25?/m1/s1
InChIKeyXAOYSCYTCSMGMX-IKOFQBKESA-N
XLogP6.61
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 56.61
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

(2S)-2-tridec-6-ynoxyoxane
CID 124565996
2-heptadec-13-ynoxyoxane
CID 11099777
2-hexadeca-6,12-diynoxyoxane
CID 163386043
1-bromopentane;2-dodeca-5,11-diynoxyoxane;octa-1,7-diyne
CID 161441664
2-octacosoxyoxane
CID 11214102
2-[10-(oxan-2-yloxy)dec-5-ynoxy]oxane
CID 86101996
(2R)-2-[(Z)-tridec-9-en-5-ynoxy]oxane
CID 125486244
2-[(15S)-15-methylpentacosoxy]oxane
CID 71379039
2-(13,13,14,14-tetradeuteriohexadec-8-ynoxy)oxane
CID 71479982
2-(10-prop-2-enoxytridecoxy)oxane
CID 11035223
2-[5-[2-(methoxymethoxy)-3-(oxiran-2-ylmethoxy)propoxy]pentoxy]oxane
CID 166567769
2-[4-(oxan-2-yloxy)butyl]decanoic acid
CID 177221724

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-(methoxymethoxy)octadec-9-ynoxy]oxane?
The IUPAC name of 2-[(4R)-4-(methoxymethoxy)octadec-9-ynoxy]oxane (CID 102157587) is 2-[(4R)-4-(methoxymethoxy)octadec-9-ynoxy]oxane.
What is the SMILES notation for 2-[(4R)-4-(methoxymethoxy)octadec-9-ynoxy]oxane?
The canonical SMILES for 2-[(4R)-4-(methoxymethoxy)octadec-9-ynoxy]oxane is CCCCCCCCC#CCCCC[C@H](CCCOC1CCCCO1)OCOC.
What is the InChIKey of 2-[(4R)-4-(methoxymethoxy)octadec-9-ynoxy]oxane?
The InChIKey is XAOYSCYTCSMGMX-IKOFQBKESA-N. The full InChI is InChI=1S/C25H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-24(29-23-26-2)19-17-22-28-25-20-15-16-21-27-25/h24-25H,3-9,12-23H2,1-2H3/t24-,25?/m1/s1.
What are the key properties of 2-[(4R)-4-(methoxymethoxy)octadec-9-ynoxy]oxane?
2-[(4R)-4-(methoxymethoxy)octadec-9-ynoxy]oxane has a molecular weight of 410.64 g/mol, XLogP of 6.61, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-(methoxymethoxy)octadec-9-ynoxy]oxane is sourced from PubChem (CID 102157587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).