3-(4-methoxybut-2-ynoxy)propylbenzene

C14H18O2 — CID 101462105

IUPAC3-(4-methoxybut-2-ynoxy)propylbenzene
SMILESCOCC#CCOCCCc1ccccc1
InChIInChI=1S/C14H18O2/c1-15-11-5-6-12-16-13-7-10-14-8-3-2-4-9-14/h2-4,8-9H,7,10-13H2,1H3
InChIKeyKHDWMDWRIZZPPC-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.29
Rot. Bonds6

About 3-(4-methoxybut-2-ynoxy)propylbenzene

3-(4-methoxybut-2-ynoxy)propylbenzene (PubChem CID 101462105) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-(4-methoxybut-2-ynoxy)propylbenzene.

Molecular Properties

Compound Name3-(4-methoxybut-2-ynoxy)propylbenzene
PubChem CID101462105
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name3-(4-methoxybut-2-ynoxy)propylbenzene
SMILESCOCC#CCOCCCc1ccccc1
InChIInChI=1S/C14H18O2/c1-15-11-5-6-12-16-13-7-10-14-8-3-2-4-9-14/h2-4,8-9H,7,10-13H2,1H3
InChIKeyKHDWMDWRIZZPPC-UHFFFAOYSA-N
XLogP2.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

7-methoxyheptylbenzene
CID 54276867
3-decoxypropylbenzene
CID 150065328
carbon monoxide;cobalt;7-methoxyhepta-2,5-diynoxymethylbenzene
CID 11251355
8-(8-phenyloctoxy)octylbenzene
CID 56628536
2-methoxyethylbenzene
CID 19089
N-benzyl-N-methyl-2-(3-phenylpropoxy)ethanamine
CID 70694658
hafnium;4-phenylbutylbenzene
CID 175889972
2-[2-[2-[2-(3-phenylpropoxy)ethoxy]ethoxy]ethoxy]ethanamine
CID 138496429
6-ethoxyhexylbenzene
CID 54300935
(2R)-1-(3-phenylpropoxy)propan-2-amine
CID 15118942
4-methoxybut-2-ynoxybenzene
CID 130831376
2-(2-methoxyethoxy)ethylbenzene
CID 21135488

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxybut-2-ynoxy)propylbenzene?
The IUPAC name of 3-(4-methoxybut-2-ynoxy)propylbenzene (CID 101462105) is 3-(4-methoxybut-2-ynoxy)propylbenzene.
What is the SMILES notation for 3-(4-methoxybut-2-ynoxy)propylbenzene?
The canonical SMILES for 3-(4-methoxybut-2-ynoxy)propylbenzene is COCC#CCOCCCc1ccccc1.
What is the InChIKey of 3-(4-methoxybut-2-ynoxy)propylbenzene?
The InChIKey is KHDWMDWRIZZPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-15-11-5-6-12-16-13-7-10-14-8-3-2-4-9-14/h2-4,8-9H,7,10-13H2,1H3.
What are the key properties of 3-(4-methoxybut-2-ynoxy)propylbenzene?
3-(4-methoxybut-2-ynoxy)propylbenzene has a molecular weight of 218.30 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxybut-2-ynoxy)propylbenzene is sourced from PubChem (CID 101462105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).