[2,7,7-tris(phenylmethoxymethyl)-2-prop-2-enyldeca-4,9-diynoxy]methylbenzene

C44H48O4 — CID 101022149

IUPAC[2,7,7-tris(phenylmethoxymethyl)-2-prop-2-enyldeca-4,9-diynoxy]methylbenzene
SMILESC#CCC(CC#CCC(CC=C)(COCc1ccccc1)COCc1ccccc1)(COCc1ccccc1)COCc1ccccc1
InChIInChI=1S/C44H48O4/c1-3-27-43(35-45-31-39-19-9-5-10-20-39,36-46-32-40-21-11-6-12-22-40)29-17-18-30-44(28-4-2,37-47-33-41-23-13-7-14-24-41)38-48-34-42-25-15-8-16-26-42/h1,4-16,19-26H,2,27-38H2
InChIKeyICMTWYOPGOAHMW-UHFFFAOYSA-N
MW640.86 g/mol
LogP9.21
Rot. Bonds21

About [2,7,7-tris(phenylmethoxymethyl)-2-prop-2-enyldeca-4,9-diynoxy]methylbenzene

[2,7,7-tris(phenylmethoxymethyl)-2-prop-2-enyldeca-4,9-diynoxy]methylbenzene (PubChem CID 101022149) has the molecular formula C44H48O4 and a molecular weight of 640.86 g/mol. Its IUPAC name is [2,7,7-tris(phenylmethoxymethyl)-2-prop-2-enyldeca-4,9-diynoxy]methylbenzene.

Molecular Properties

Compound Name[2,7,7-tris(phenylmethoxymethyl)-2-prop-2-enyldeca-4,9-diynoxy]methylbenzene
PubChem CID101022149
Molecular FormulaC44H48O4
Molecular Weight640.86 g/mol
Exact Mass640.36
IUPAC Name[2,7,7-tris(phenylmethoxymethyl)-2-prop-2-enyldeca-4,9-diynoxy]methylbenzene
SMILESC#CCC(CC#CCC(CC=C)(COCc1ccccc1)COCc1ccccc1)(COCc1ccccc1)COCc1ccccc1
InChIInChI=1S/C44H48O4/c1-3-27-43(35-45-31-39-19-9-5-10-20-39,36-46-32-40-21-11-6-12-22-40)29-17-18-30-44(28-4-2,37-47-33-41-23-13-7-14-24-41)38-48-34-42-25-15-8-16-26-42/h1,4-16,19-26H,2,27-38H2
InChIKeyICMTWYOPGOAHMW-UHFFFAOYSA-N
XLogP9.21
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.86
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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[(5E,7E)-2-(phenylmethoxymethyl)-2-prop-2-enylnona-5,7-dienoxy]methylbenzene
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(2S)-2-amino-2-(phenylmethoxymethyl)pent-4-en-1-ol
CID 102246332
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2,2-difluorobut-3-enoxymethylbenzene
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but-3-ynoxymethylbenzene
CID 11008213
(3S)-2,2-dimethyl-1-phenylmethoxyhex-5-en-3-ol
CID 53362755
[(Z)-4-prop-2-enoxybut-2-enoxy]methylbenzene
CID 11053131
ethenyl(phenylmethoxymethyl)silane
CID 154024550
[2-ethenyl-2,4-diethyl-4-(phenylmethoxymethyl)hex-5-enoxy]methylbenzene
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CID 14267601

Frequently Asked Questions

What is the IUPAC name of [2,7,7-tris(phenylmethoxymethyl)-2-prop-2-enyldeca-4,9-diynoxy]methylbenzene?
The IUPAC name of [2,7,7-tris(phenylmethoxymethyl)-2-prop-2-enyldeca-4,9-diynoxy]methylbenzene (CID 101022149) is [2,7,7-tris(phenylmethoxymethyl)-2-prop-2-enyldeca-4,9-diynoxy]methylbenzene.
What is the SMILES notation for [2,7,7-tris(phenylmethoxymethyl)-2-prop-2-enyldeca-4,9-diynoxy]methylbenzene?
The canonical SMILES for [2,7,7-tris(phenylmethoxymethyl)-2-prop-2-enyldeca-4,9-diynoxy]methylbenzene is C#CCC(CC#CCC(CC=C)(COCc1ccccc1)COCc1ccccc1)(COCc1ccccc1)COCc1ccccc1.
What is the InChIKey of [2,7,7-tris(phenylmethoxymethyl)-2-prop-2-enyldeca-4,9-diynoxy]methylbenzene?
The InChIKey is ICMTWYOPGOAHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48O4/c1-3-27-43(35-45-31-39-19-9-5-10-20-39,36-46-32-40-21-11-6-12-22-40)29-17-18-30-44(28-4-2,37-47-33-41-23-13-7-14-24-41)38-48-34-42-25-15-8-16-26-42/h1,4-16,19-26H,2,27-38H2.
What are the key properties of [2,7,7-tris(phenylmethoxymethyl)-2-prop-2-enyldeca-4,9-diynoxy]methylbenzene?
[2,7,7-tris(phenylmethoxymethyl)-2-prop-2-enyldeca-4,9-diynoxy]methylbenzene has a molecular weight of 640.86 g/mol, XLogP of 9.21, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,7,7-tris(phenylmethoxymethyl)-2-prop-2-enyldeca-4,9-diynoxy]methylbenzene is sourced from PubChem (CID 101022149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).