1-(16-phenylhexadecoxy)butan-2-yloxymethylbenzene

C33H52O2 — CID 145255720

IUPAC1-(16-phenylhexadecoxy)butan-2-yloxymethylbenzene
SMILESCCC(COCCCCCCCCCCCCCCCCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C33H52O2/c1-2-33(35-29-32-26-20-16-21-27-32)30-34-28-22-14-12-10-8-6-4-3-5-7-9-11-13-17-23-31-24-18-15-19-25-31/h15-16,18-21,24-27,33H,2-14,17,22-23,28-30H2,1H3
InChIKeyXBQWHZKKVMLWJI-UHFFFAOYSA-N
MW480.78 g/mol
LogP9.70
Rot. Bonds23

About 1-(16-phenylhexadecoxy)butan-2-yloxymethylbenzene

1-(16-phenylhexadecoxy)butan-2-yloxymethylbenzene (PubChem CID 145255720) has the molecular formula C33H52O2 and a molecular weight of 480.78 g/mol. Its IUPAC name is 1-(16-phenylhexadecoxy)butan-2-yloxymethylbenzene.

Molecular Properties

Compound Name1-(16-phenylhexadecoxy)butan-2-yloxymethylbenzene
PubChem CID145255720
Molecular FormulaC33H52O2
Molecular Weight480.78 g/mol
Exact Mass480.40
IUPAC Name1-(16-phenylhexadecoxy)butan-2-yloxymethylbenzene
SMILESCCC(COCCCCCCCCCCCCCCCCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C33H52O2/c1-2-33(35-29-32-26-20-16-21-27-32)30-34-28-22-14-12-10-8-6-4-3-5-7-9-11-13-17-23-31-24-18-15-19-25-31/h15-16,18-21,24-27,33H,2-14,17,22-23,28-30H2,1H3
InChIKeyXBQWHZKKVMLWJI-UHFFFAOYSA-N
XLogP9.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.78
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(7-methyloctyl)-3-[5-(2-phenylmethoxybutoxy)pentyl]benzene
CID 126562835
1-(15,15,16,16,16-pentafluorohexadecoxy)butan-2-yloxymethylbenzene
CID 153155004
[(2S)-3-hexadecoxy-2-phenylmethoxypropyl]phosphane
CID 175546290
1-(7-methyloctyl)-3-[5-(4-methyl-2-phenylmethoxypentoxy)pentyl]benzene
CID 155015067
10-butoxydecylbenzene
CID 151496754
4-octadecoxybutylbenzene
CID 70977182
5-pentoxypentylbenzene
CID 19046566
1-butoxypropan-2-yloxymethylbenzene
CID 12963722
1-(15-fluorohexadecoxy)pentan-2-yloxymethylbenzene
CID 155015070
4-heptoxybutylbenzene;methane
CID 158099440
carbanide;4-heptoxybutylbenzene
CID 158344773
1-[5-(4,4-dimethyl-2-phenylmethoxypentoxy)pentyl]-3-(7-methyloctyl)benzene
CID 126578435

Frequently Asked Questions

What is the IUPAC name of 1-(16-phenylhexadecoxy)butan-2-yloxymethylbenzene?
The IUPAC name of 1-(16-phenylhexadecoxy)butan-2-yloxymethylbenzene (CID 145255720) is 1-(16-phenylhexadecoxy)butan-2-yloxymethylbenzene.
What is the SMILES notation for 1-(16-phenylhexadecoxy)butan-2-yloxymethylbenzene?
The canonical SMILES for 1-(16-phenylhexadecoxy)butan-2-yloxymethylbenzene is CCC(COCCCCCCCCCCCCCCCCc1ccccc1)OCc1ccccc1.
What is the InChIKey of 1-(16-phenylhexadecoxy)butan-2-yloxymethylbenzene?
The InChIKey is XBQWHZKKVMLWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O2/c1-2-33(35-29-32-26-20-16-21-27-32)30-34-28-22-14-12-10-8-6-4-3-5-7-9-11-13-17-23-31-24-18-15-19-25-31/h15-16,18-21,24-27,33H,2-14,17,22-23,28-30H2,1H3.
What are the key properties of 1-(16-phenylhexadecoxy)butan-2-yloxymethylbenzene?
1-(16-phenylhexadecoxy)butan-2-yloxymethylbenzene has a molecular weight of 480.78 g/mol, XLogP of 9.70, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(16-phenylhexadecoxy)butan-2-yloxymethylbenzene is sourced from PubChem (CID 145255720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).