1-(9-methyldecyl)-3-(5-pentoxypentyl)benzene

C27H48O — CID 145255748

IUPAC1-(9-methyldecyl)-3-(5-pentoxypentyl)benzene
SMILESCCCCCOCCCCCc1cccc(CCCCCCCCC(C)C)c1
InChIInChI=1S/C27H48O/c1-4-5-14-22-28-23-15-10-13-19-27-21-16-20-26(24-27)18-12-9-7-6-8-11-17-25(2)3/h16,20-21,24-25H,4-15,17-19,22-23H2,1-3H3
InChIKeyZBWOJIQOMNSQEO-UHFFFAOYSA-N
MW388.68 g/mol
LogP8.54
Rot. Bonds19

About 1-(9-methyldecyl)-3-(5-pentoxypentyl)benzene

1-(9-methyldecyl)-3-(5-pentoxypentyl)benzene (PubChem CID 145255748) has the molecular formula C27H48O and a molecular weight of 388.68 g/mol. Its IUPAC name is 1-(9-methyldecyl)-3-(5-pentoxypentyl)benzene.

Molecular Properties

Compound Name1-(9-methyldecyl)-3-(5-pentoxypentyl)benzene
PubChem CID145255748
Molecular FormulaC27H48O
Molecular Weight388.68 g/mol
Exact Mass388.37
IUPAC Name1-(9-methyldecyl)-3-(5-pentoxypentyl)benzene
SMILESCCCCCOCCCCCc1cccc(CCCCCCCCC(C)C)c1
InChIInChI=1S/C27H48O/c1-4-5-14-22-28-23-15-10-13-19-27-21-16-20-26(24-27)18-12-9-7-6-8-11-17-25(2)3/h16,20-21,24-25H,4-15,17-19,22-23H2,1-3H3
InChIKeyZBWOJIQOMNSQEO-UHFFFAOYSA-N
XLogP8.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.68
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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
1,3-di(tetradecyl)benzene
CID 91053224
1-(7-methyloctyl)-3-[5-(4-methyl-2-phenylmethoxypentoxy)pentyl]benzene
CID 155015067
4-octadecoxybutylbenzene
CID 70977182
5-pentoxypentylbenzene
CID 19046566
1-(6-methylheptyl)-4-pentylbenzene
CID 158425503
1-(8-methylnonyl)-4-pentylbenzene
CID 158864216
1-decan-2-yl-3-octylbenzene
CID 173491759
4-heptoxybutylbenzene;methane
CID 158099440
carbanide;4-heptoxybutylbenzene
CID 158344773
1-[5-(4,4-dimethyl-2-phenylmethoxypentoxy)pentyl]-3-(7-methyloctyl)benzene
CID 126578435
1-(4,4-dimethylpentoxy)heptadecane;bis(1-(4,4-dimethylpentoxy)octadecane);1-[5-(4,4-dimethylpentoxy)pentyl]-3-(9-methyldecyl)benzene;1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-13-methyltetradecane;1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-1-(4,4-dimethylpentoxy)-17-methyloctadecane
CID 158391786

Frequently Asked Questions

What is the IUPAC name of 1-(9-methyldecyl)-3-(5-pentoxypentyl)benzene?
The IUPAC name of 1-(9-methyldecyl)-3-(5-pentoxypentyl)benzene (CID 145255748) is 1-(9-methyldecyl)-3-(5-pentoxypentyl)benzene.
What is the SMILES notation for 1-(9-methyldecyl)-3-(5-pentoxypentyl)benzene?
The canonical SMILES for 1-(9-methyldecyl)-3-(5-pentoxypentyl)benzene is CCCCCOCCCCCc1cccc(CCCCCCCCC(C)C)c1.
What is the InChIKey of 1-(9-methyldecyl)-3-(5-pentoxypentyl)benzene?
The InChIKey is ZBWOJIQOMNSQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O/c1-4-5-14-22-28-23-15-10-13-19-27-21-16-20-26(24-27)18-12-9-7-6-8-11-17-25(2)3/h16,20-21,24-25H,4-15,17-19,22-23H2,1-3H3.
What are the key properties of 1-(9-methyldecyl)-3-(5-pentoxypentyl)benzene?
1-(9-methyldecyl)-3-(5-pentoxypentyl)benzene has a molecular weight of 388.68 g/mol, XLogP of 8.54, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-methyldecyl)-3-(5-pentoxypentyl)benzene is sourced from PubChem (CID 145255748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).