1-[5-(4,4-dimethyl-2-phenylmethoxypentoxy)pentyl]-3-(7-methyloctyl)benzene

C34H54O2 — CID 126578435

IUPAC1-[5-(4,4-dimethyl-2-phenylmethoxypentoxy)pentyl]-3-(7-methyloctyl)benzene
SMILESCC(C)CCCCCCc1cccc(CCCCCOCC(CC(C)(C)C)OCc2ccccc2)c1
InChIInChI=1S/C34H54O2/c1-29(2)17-10-6-7-11-18-30-22-16-23-31(25-30)19-14-9-15-24-35-28-33(26-34(3,4)5)36-27-32-20-12-8-13-21-32/h8,12-13,16,20-23,25,29,33H,6-7,9-11,14-15,17-19,24,26-28H2,1-5H3
InChIKeyGAQWVJSIZBKHKT-UHFFFAOYSA-N
MW494.80 g/mol
LogP9.59
Rot. Bonds19

About 1-[5-(4,4-dimethyl-2-phenylmethoxypentoxy)pentyl]-3-(7-methyloctyl)benzene

1-[5-(4,4-dimethyl-2-phenylmethoxypentoxy)pentyl]-3-(7-methyloctyl)benzene (PubChem CID 126578435) has the molecular formula C34H54O2 and a molecular weight of 494.80 g/mol. Its IUPAC name is 1-[5-(4,4-dimethyl-2-phenylmethoxypentoxy)pentyl]-3-(7-methyloctyl)benzene.

Molecular Properties

Compound Name1-[5-(4,4-dimethyl-2-phenylmethoxypentoxy)pentyl]-3-(7-methyloctyl)benzene
PubChem CID126578435
Molecular FormulaC34H54O2
Molecular Weight494.80 g/mol
Exact Mass494.41
IUPAC Name1-[5-(4,4-dimethyl-2-phenylmethoxypentoxy)pentyl]-3-(7-methyloctyl)benzene
SMILESCC(C)CCCCCCc1cccc(CCCCCOCC(CC(C)(C)C)OCc2ccccc2)c1
InChIInChI=1S/C34H54O2/c1-29(2)17-10-6-7-11-18-30-22-16-23-31(25-30)19-14-9-15-24-35-28-33(26-34(3,4)5)36-27-32-20-12-8-13-21-32/h8,12-13,16,20-23,25,29,33H,6-7,9-11,14-15,17-19,24,26-28H2,1-5H3
InChIKeyGAQWVJSIZBKHKT-UHFFFAOYSA-N
XLogP9.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.80
LogP ≤ 59.59
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-(7-methyloctyl)-3-[5-(2-phenylmethoxybutoxy)pentyl]benzene
CID 126562835
[1-(15-fluoropentadecoxy)-4,4-dimethylpentan-2-yl]oxymethylbenzene
CID 126586651
1-(9-methyldecyl)-3-(5-pentoxypentyl)benzene
CID 145255748
[4,4-dimethyl-1-[(E)-7-methylhexadec-8-enoxy]pentan-2-yl]oxymethylbenzene
CID 126578467
1-(16-phenylhexadecoxy)butan-2-yloxymethylbenzene
CID 145255720
1-(15-fluorohexadecoxy)pentan-2-yloxymethylbenzene
CID 155015070
[4-methyl-1-(17,17,18,18,18-pentafluorooctadecoxy)pentan-2-yl]oxymethylbenzene
CID 126585963
[(2S)-3-hexadecoxy-2-phenylmethoxypropyl]phosphane
CID 175546290
3-(2-phenylmethoxyoctadecoxy)propan-1-ol
CID 70438045
1-(14-cyclohexa-1,5-dien-1-yltetradecoxy)pentan-2-yloxymethylbenzene;ethane
CID 145255669
1-(15,15,16,16,16-pentafluorohexadecoxy)butan-2-yloxymethylbenzene
CID 153155004

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4,4-dimethyl-2-phenylmethoxypentoxy)pentyl]-3-(7-methyloctyl)benzene?
The IUPAC name of 1-[5-(4,4-dimethyl-2-phenylmethoxypentoxy)pentyl]-3-(7-methyloctyl)benzene (CID 126578435) is 1-[5-(4,4-dimethyl-2-phenylmethoxypentoxy)pentyl]-3-(7-methyloctyl)benzene.
What is the SMILES notation for 1-[5-(4,4-dimethyl-2-phenylmethoxypentoxy)pentyl]-3-(7-methyloctyl)benzene?
The canonical SMILES for 1-[5-(4,4-dimethyl-2-phenylmethoxypentoxy)pentyl]-3-(7-methyloctyl)benzene is CC(C)CCCCCCc1cccc(CCCCCOCC(CC(C)(C)C)OCc2ccccc2)c1.
What is the InChIKey of 1-[5-(4,4-dimethyl-2-phenylmethoxypentoxy)pentyl]-3-(7-methyloctyl)benzene?
The InChIKey is GAQWVJSIZBKHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54O2/c1-29(2)17-10-6-7-11-18-30-22-16-23-31(25-30)19-14-9-15-24-35-28-33(26-34(3,4)5)36-27-32-20-12-8-13-21-32/h8,12-13,16,20-23,25,29,33H,6-7,9-11,14-15,17-19,24,26-28H2,1-5H3.
What are the key properties of 1-[5-(4,4-dimethyl-2-phenylmethoxypentoxy)pentyl]-3-(7-methyloctyl)benzene?
1-[5-(4,4-dimethyl-2-phenylmethoxypentoxy)pentyl]-3-(7-methyloctyl)benzene has a molecular weight of 494.80 g/mol, XLogP of 9.59, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4,4-dimethyl-2-phenylmethoxypentoxy)pentyl]-3-(7-methyloctyl)benzene is sourced from PubChem (CID 126578435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).