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

C33H52O2 — CID 155015067

IUPAC1-(7-methyloctyl)-3-[5-(4-methyl-2-phenylmethoxypentoxy)pentyl]benzene
SMILESCC(C)CCCCCCc1cccc(CCCCCOCC(CC(C)C)OCc2ccccc2)c1
InChIInChI=1S/C33H52O2/c1-28(2)16-9-5-6-10-17-30-21-15-22-31(25-30)18-13-8-14-23-34-27-33(24-29(3)4)35-26-32-19-11-7-12-20-32/h7,11-12,15,19-22,25,28-29,33H,5-6,8-10,13-14,16-18,23-24,26-27H2,1-4H3
InChIKeyWZBFUWQPNGLSPU-UHFFFAOYSA-N
MW480.78 g/mol
LogP9.20
Rot. Bonds20

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

1-(7-methyloctyl)-3-[5-(4-methyl-2-phenylmethoxypentoxy)pentyl]benzene (PubChem CID 155015067) has the molecular formula C33H52O2 and a molecular weight of 480.78 g/mol. Its IUPAC name is 1-(7-methyloctyl)-3-[5-(4-methyl-2-phenylmethoxypentoxy)pentyl]benzene.

Molecular Properties

Compound Name1-(7-methyloctyl)-3-[5-(4-methyl-2-phenylmethoxypentoxy)pentyl]benzene
PubChem CID155015067
Molecular FormulaC33H52O2
Molecular Weight480.78 g/mol
Exact Mass480.40
IUPAC Name1-(7-methyloctyl)-3-[5-(4-methyl-2-phenylmethoxypentoxy)pentyl]benzene
SMILESCC(C)CCCCCCc1cccc(CCCCCOCC(CC(C)C)OCc2ccccc2)c1
InChIInChI=1S/C33H52O2/c1-28(2)16-9-5-6-10-17-30-21-15-22-31(25-30)18-13-8-14-23-34-27-33(24-29(3)4)35-26-32-19-11-7-12-20-32/h7,11-12,15,19-22,25,28-29,33H,5-6,8-10,13-14,16-18,23-24,26-27H2,1-4H3
InChIKeyWZBFUWQPNGLSPU-UHFFFAOYSA-N
XLogP9.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.78
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(7-methyloctyl)-3-[5-(4-methyl-2-phenylmethoxypentoxy)pentyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(7-methyloctyl)-3-[5-(2-phenylmethoxybutoxy)pentyl]benzene
CID 126562835
1-[5-(4,4-dimethyl-2-phenylmethoxypentoxy)pentyl]-3-(7-methyloctyl)benzene
CID 126578435
1-(9-methyldecyl)-3-(5-pentoxypentyl)benzene
CID 145255748
1-(16-phenylhexadecoxy)butan-2-yloxymethylbenzene
CID 145255720
[4-methyl-1-(17,17,18,18,18-pentafluorooctadecoxy)pentan-2-yl]oxymethylbenzene
CID 126585963
[(2R)-4-methyl-1-octadecan-2-yloxypentan-2-yl]oxymethylbenzene
CID 118885499
(1-ethoxy-4-methylpentan-2-yl)oxymethylbenzene
CID 155015010
1-(15-fluorohexadecoxy)pentan-2-yloxymethylbenzene
CID 155015070
[(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-fluoropentadecoxy)-4,4-dimethylpentan-2-yl]oxymethylbenzene
CID 126586651

Frequently Asked Questions

What is the IUPAC name of 1-(7-methyloctyl)-3-[5-(4-methyl-2-phenylmethoxypentoxy)pentyl]benzene?
The IUPAC name of 1-(7-methyloctyl)-3-[5-(4-methyl-2-phenylmethoxypentoxy)pentyl]benzene (CID 155015067) is 1-(7-methyloctyl)-3-[5-(4-methyl-2-phenylmethoxypentoxy)pentyl]benzene.
What is the SMILES notation for 1-(7-methyloctyl)-3-[5-(4-methyl-2-phenylmethoxypentoxy)pentyl]benzene?
The canonical SMILES for 1-(7-methyloctyl)-3-[5-(4-methyl-2-phenylmethoxypentoxy)pentyl]benzene is CC(C)CCCCCCc1cccc(CCCCCOCC(CC(C)C)OCc2ccccc2)c1.
What is the InChIKey of 1-(7-methyloctyl)-3-[5-(4-methyl-2-phenylmethoxypentoxy)pentyl]benzene?
The InChIKey is WZBFUWQPNGLSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O2/c1-28(2)16-9-5-6-10-17-30-21-15-22-31(25-30)18-13-8-14-23-34-27-33(24-29(3)4)35-26-32-19-11-7-12-20-32/h7,11-12,15,19-22,25,28-29,33H,5-6,8-10,13-14,16-18,23-24,26-27H2,1-4H3.
What are the key properties of 1-(7-methyloctyl)-3-[5-(4-methyl-2-phenylmethoxypentoxy)pentyl]benzene?
1-(7-methyloctyl)-3-[5-(4-methyl-2-phenylmethoxypentoxy)pentyl]benzene has a molecular weight of 480.78 g/mol, XLogP of 9.20, 20 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-(4-methyl-2-phenylmethoxypentoxy)pentyl]benzene is sourced from PubChem (CID 155015067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).