1-methoxy-4-(2-pentadec-14-ynoxyethoxymethyl)benzene

C25H40O3 — CID 162744243

IUPAC1-methoxy-4-(2-pentadec-14-ynoxyethoxymethyl)benzene
SMILESC#CCCCCCCCCCCCCCOCCOCc1ccc(OC)cc1
InChIInChI=1S/C25H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27-21-22-28-23-24-16-18-25(26-2)19-17-24/h1,16-19H,4-15,20-23H2,2H3
InChIKeyQBWZSTIBCMCMTH-UHFFFAOYSA-N
MW388.59 g/mol
LogP6.54
Rot. Bonds19

About 1-methoxy-4-(2-pentadec-14-ynoxyethoxymethyl)benzene

1-methoxy-4-(2-pentadec-14-ynoxyethoxymethyl)benzene (PubChem CID 162744243) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is 1-methoxy-4-(2-pentadec-14-ynoxyethoxymethyl)benzene.

Molecular Properties

Compound Name1-methoxy-4-(2-pentadec-14-ynoxyethoxymethyl)benzene
PubChem CID162744243
Molecular FormulaC25H40O3
Molecular Weight388.59 g/mol
Exact Mass388.30
IUPAC Name1-methoxy-4-(2-pentadec-14-ynoxyethoxymethyl)benzene
SMILESC#CCCCCCCCCCCCCCOCCOCc1ccc(OC)cc1
InChIInChI=1S/C25H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27-21-22-28-23-24-16-18-25(26-2)19-17-24/h1,16-19H,4-15,20-23H2,2H3
InChIKeyQBWZSTIBCMCMTH-UHFFFAOYSA-N
XLogP6.54
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.59
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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CID 102074732
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14-[(4-methoxyphenyl)methoxy]tetradecanal
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1-bromo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene
CID 24799162
1-methoxy-4-(10-trityloxydecoxymethyl)benzene
CID 11284058
undec-10-ynoxymethoxymethylbenzene
CID 156529711
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CID 170713872

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-(2-pentadec-14-ynoxyethoxymethyl)benzene?
The IUPAC name of 1-methoxy-4-(2-pentadec-14-ynoxyethoxymethyl)benzene (CID 162744243) is 1-methoxy-4-(2-pentadec-14-ynoxyethoxymethyl)benzene.
What is the SMILES notation for 1-methoxy-4-(2-pentadec-14-ynoxyethoxymethyl)benzene?
The canonical SMILES for 1-methoxy-4-(2-pentadec-14-ynoxyethoxymethyl)benzene is C#CCCCCCCCCCCCCCOCCOCc1ccc(OC)cc1.
What is the InChIKey of 1-methoxy-4-(2-pentadec-14-ynoxyethoxymethyl)benzene?
The InChIKey is QBWZSTIBCMCMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27-21-22-28-23-24-16-18-25(26-2)19-17-24/h1,16-19H,4-15,20-23H2,2H3.
What are the key properties of 1-methoxy-4-(2-pentadec-14-ynoxyethoxymethyl)benzene?
1-methoxy-4-(2-pentadec-14-ynoxyethoxymethyl)benzene has a molecular weight of 388.59 g/mol, XLogP of 6.54, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-(2-pentadec-14-ynoxyethoxymethyl)benzene is sourced from PubChem (CID 162744243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).