1-(7-methyloctyl)-3-[5-(2-phenylmethoxybutoxy)pentyl]benzene

C31H48O2 — CID 126562835

IUPAC1-(7-methyloctyl)-3-[5-(2-phenylmethoxybutoxy)pentyl]benzene
SMILESCCC(COCCCCCc1cccc(CCCCCCC(C)C)c1)OCc1ccccc1
InChIInChI=1S/C31H48O2/c1-4-31(33-25-30-19-11-7-12-20-30)26-32-23-14-8-13-18-29-22-15-21-28(24-29)17-10-6-5-9-16-27(2)3/h7,11-12,15,19-22,24,27,31H,4-6,8-10,13-14,16-18,23,25-26H2,1-3H3
InChIKeyAQBXZDXXPYSUOS-UHFFFAOYSA-N
MW452.72 g/mol
LogP8.56
Rot. Bonds19

About 1-(7-methyloctyl)-3-[5-(2-phenylmethoxybutoxy)pentyl]benzene

1-(7-methyloctyl)-3-[5-(2-phenylmethoxybutoxy)pentyl]benzene (PubChem CID 126562835) has the molecular formula C31H48O2 and a molecular weight of 452.72 g/mol. Its IUPAC name is 1-(7-methyloctyl)-3-[5-(2-phenylmethoxybutoxy)pentyl]benzene.

Molecular Properties

Compound Name1-(7-methyloctyl)-3-[5-(2-phenylmethoxybutoxy)pentyl]benzene
PubChem CID126562835
Molecular FormulaC31H48O2
Molecular Weight452.72 g/mol
Exact Mass452.37
IUPAC Name1-(7-methyloctyl)-3-[5-(2-phenylmethoxybutoxy)pentyl]benzene
SMILESCCC(COCCCCCc1cccc(CCCCCCC(C)C)c1)OCc1ccccc1
InChIInChI=1S/C31H48O2/c1-4-31(33-25-30-19-11-7-12-20-30)26-32-23-14-8-13-18-29-22-15-21-28(24-29)17-10-6-5-9-16-27(2)3/h7,11-12,15,19-22,24,27,31H,4-6,8-10,13-14,16-18,23,25-26H2,1-3H3
InChIKeyAQBXZDXXPYSUOS-UHFFFAOYSA-N
XLogP8.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 58.56
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-(4-methyl-2-phenylmethoxypentoxy)pentyl]benzene
CID 155015067
1-[5-(4,4-dimethyl-2-phenylmethoxypentoxy)pentyl]-3-(7-methyloctyl)benzene
CID 126578435
1-(16-phenylhexadecoxy)butan-2-yloxymethylbenzene
CID 145255720
1-(9-methyldecyl)-3-(5-pentoxypentyl)benzene
CID 145255748
1-(15-fluorohexadecoxy)pentan-2-yloxymethylbenzene
CID 155015070
1-(15,15,16,16,16-pentafluorohexadecoxy)butan-2-yloxymethylbenzene
CID 153155004
[(2S)-3-hexadecoxy-2-phenylmethoxypropyl]phosphane
CID 175546290
3-(2-phenylmethoxyoctadecoxy)propan-1-ol
CID 70438045
1-butoxypropan-2-yloxymethylbenzene
CID 12963722
1-(14-cyclohexa-1,5-dien-1-yltetradecoxy)pentan-2-yloxymethylbenzene;ethane
CID 145255669
[4-methyl-1-(17,17,18,18,18-pentafluorooctadecoxy)pentan-2-yl]oxymethylbenzene
CID 126585963
1-(15-ethylsulfinylpentadecoxy)pentan-2-yloxymethylbenzene
CID 126561997

Frequently Asked Questions

What is the IUPAC name of 1-(7-methyloctyl)-3-[5-(2-phenylmethoxybutoxy)pentyl]benzene?
The IUPAC name of 1-(7-methyloctyl)-3-[5-(2-phenylmethoxybutoxy)pentyl]benzene (CID 126562835) is 1-(7-methyloctyl)-3-[5-(2-phenylmethoxybutoxy)pentyl]benzene.
What is the SMILES notation for 1-(7-methyloctyl)-3-[5-(2-phenylmethoxybutoxy)pentyl]benzene?
The canonical SMILES for 1-(7-methyloctyl)-3-[5-(2-phenylmethoxybutoxy)pentyl]benzene is CCC(COCCCCCc1cccc(CCCCCCC(C)C)c1)OCc1ccccc1.
What is the InChIKey of 1-(7-methyloctyl)-3-[5-(2-phenylmethoxybutoxy)pentyl]benzene?
The InChIKey is AQBXZDXXPYSUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O2/c1-4-31(33-25-30-19-11-7-12-20-30)26-32-23-14-8-13-18-29-22-15-21-28(24-29)17-10-6-5-9-16-27(2)3/h7,11-12,15,19-22,24,27,31H,4-6,8-10,13-14,16-18,23,25-26H2,1-3H3.
What are the key properties of 1-(7-methyloctyl)-3-[5-(2-phenylmethoxybutoxy)pentyl]benzene?
1-(7-methyloctyl)-3-[5-(2-phenylmethoxybutoxy)pentyl]benzene has a molecular weight of 452.72 g/mol, XLogP of 8.56, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methyloctyl)-3-[5-(2-phenylmethoxybutoxy)pentyl]benzene is sourced from PubChem (CID 126562835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).