2-[10-(4-methylphenoxy)deca-2,5,8-triynoxy]oxane

C22H24O3 — CID 19849488

IUPAC2-[10-(4-methylphenoxy)deca-2,5,8-triynoxy]oxane
SMILESCc1ccc(OCC#CCC#CCC#CCOC2CCCCO2)cc1
InChIInChI=1S/C22H24O3/c1-20-13-15-21(16-14-20)23-17-9-6-4-2-3-5-7-10-18-24-22-12-8-11-19-25-22/h13-16,22H,4-5,8,11-12,17-19H2,1H3
InChIKeyKHBPJYUJJXHWOU-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.71
Rot. Bonds4

About 2-[10-(4-methylphenoxy)deca-2,5,8-triynoxy]oxane

2-[10-(4-methylphenoxy)deca-2,5,8-triynoxy]oxane (PubChem CID 19849488) has the molecular formula C22H24O3 and a molecular weight of 336.43 g/mol. Its IUPAC name is 2-[10-(4-methylphenoxy)deca-2,5,8-triynoxy]oxane.

Molecular Properties

Compound Name2-[10-(4-methylphenoxy)deca-2,5,8-triynoxy]oxane
PubChem CID19849488
Molecular FormulaC22H24O3
Molecular Weight336.43 g/mol
Exact Mass336.17
IUPAC Name2-[10-(4-methylphenoxy)deca-2,5,8-triynoxy]oxane
SMILESCc1ccc(OCC#CCC#CCC#CCOC2CCCCO2)cc1
InChIInChI=1S/C22H24O3/c1-20-13-15-21(16-14-20)23-17-9-6-4-2-3-5-7-10-18-24-22-12-8-11-19-25-22/h13-16,22H,4-5,8,11-12,17-19H2,1H3
InChIKeyKHBPJYUJJXHWOU-UHFFFAOYSA-N
XLogP3.71
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-phenoxybut-2-ynoxy)oxane
CID 19849494
2-[2-[2-[2-[4-[4-(4-methylphenyl)cyclohexyl]phenoxy]ethoxy]ethoxy]ethoxy]oxane
CID 143637417
4-[3-(oxan-2-yloxy)prop-1-ynyl]benzonitrile
CID 166449331
2-(3-phenylprop-2-ynoxy)oxane
CID 11665682
2-octadeca-2,5,8-triynoxyoxane
CID 11099965
2-(4-ethoxybut-2-ynoxy)oxane
CID 68529463
2-hex-2-ynoxyoxane
CID 11041365
2-[3-(4-fluoro-3-methylphenyl)prop-2-ynoxy]oxane
CID 59407505
2-[3-(4-chloro-3-methylphenyl)prop-2-ynoxy]oxane
CID 146002992
(2R)-2-(6-iodohex-2-ynoxy)oxane
CID 124672395
2-[(4-methylphenyl)methoxy]oxolane
CID 11745476
2-dodeca-2,7-diynoxyoxane
CID 57283725

Frequently Asked Questions

What is the IUPAC name of 2-[10-(4-methylphenoxy)deca-2,5,8-triynoxy]oxane?
The IUPAC name of 2-[10-(4-methylphenoxy)deca-2,5,8-triynoxy]oxane (CID 19849488) is 2-[10-(4-methylphenoxy)deca-2,5,8-triynoxy]oxane.
What is the SMILES notation for 2-[10-(4-methylphenoxy)deca-2,5,8-triynoxy]oxane?
The canonical SMILES for 2-[10-(4-methylphenoxy)deca-2,5,8-triynoxy]oxane is Cc1ccc(OCC#CCC#CCC#CCOC2CCCCO2)cc1.
What is the InChIKey of 2-[10-(4-methylphenoxy)deca-2,5,8-triynoxy]oxane?
The InChIKey is KHBPJYUJJXHWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O3/c1-20-13-15-21(16-14-20)23-17-9-6-4-2-3-5-7-10-18-24-22-12-8-11-19-25-22/h13-16,22H,4-5,8,11-12,17-19H2,1H3.
What are the key properties of 2-[10-(4-methylphenoxy)deca-2,5,8-triynoxy]oxane?
2-[10-(4-methylphenoxy)deca-2,5,8-triynoxy]oxane has a molecular weight of 336.43 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(4-methylphenoxy)deca-2,5,8-triynoxy]oxane is sourced from PubChem (CID 19849488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).