2-(1,1,1-trichloro-2-methoxypentan-2-yl)nonylbenzene

C21H33Cl3O — CID 152703640

IUPAC2-(1,1,1-trichloro-2-methoxypentan-2-yl)nonylbenzene
SMILESCCCCCCCC(Cc1ccccc1)C(CCC)(OC)C(Cl)(Cl)Cl
InChIInChI=1S/C21H33Cl3O/c1-4-6-7-8-12-15-19(17-18-13-10-9-11-14-18)20(25-3,16-5-2)21(22,23)24/h9-11,13-14,19H,4-8,12,15-17H2,1-3H3
InChIKeyZSCKFLKQMNLKHT-UHFFFAOYSA-N
MW407.85 g/mol
LogP7.76
Rot. Bonds12

About 2-(1,1,1-trichloro-2-methoxypentan-2-yl)nonylbenzene

2-(1,1,1-trichloro-2-methoxypentan-2-yl)nonylbenzene (PubChem CID 152703640) has the molecular formula C21H33Cl3O and a molecular weight of 407.85 g/mol. Its IUPAC name is 2-(1,1,1-trichloro-2-methoxypentan-2-yl)nonylbenzene.

Molecular Properties

Compound Name2-(1,1,1-trichloro-2-methoxypentan-2-yl)nonylbenzene
PubChem CID152703640
Molecular FormulaC21H33Cl3O
Molecular Weight407.85 g/mol
Exact Mass406.16
IUPAC Name2-(1,1,1-trichloro-2-methoxypentan-2-yl)nonylbenzene
SMILESCCCCCCCC(Cc1ccccc1)C(CCC)(OC)C(Cl)(Cl)Cl
InChIInChI=1S/C21H33Cl3O/c1-4-6-7-8-12-15-19(17-18-13-10-9-11-14-18)20(25-3,16-5-2)21(22,23)24/h9-11,13-14,19H,4-8,12,15-17H2,1-3H3
InChIKeyZSCKFLKQMNLKHT-UHFFFAOYSA-N
XLogP7.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.85
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 151688969
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3-benzyl-2-methyltridecan-2-amine
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(3-benzyl-2-methyldecan-2-yl)phosphane;hydroiodide
CID 173157860
3-benzyl-2-methylheptadecan-2-amine;hydrate;hydrochloride
CID 173297757
3-(trimethoxymethyl)decylbenzene
CID 151123781
azanium;4-benzyl-3-ethylhexadecan-3-ol;chloride
CID 159602432
(2,3-dibenzyl-1-phenyldecan-2-yl)phosphane;hydrobromide
CID 173157523
2,3-dibenzyl-1-phenylnonan-2-amine;hydrochloride
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(1,1-dimethoxy-2-octyldodecyl)benzene
CID 150569123

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1-trichloro-2-methoxypentan-2-yl)nonylbenzene?
The IUPAC name of 2-(1,1,1-trichloro-2-methoxypentan-2-yl)nonylbenzene (CID 152703640) is 2-(1,1,1-trichloro-2-methoxypentan-2-yl)nonylbenzene.
What is the SMILES notation for 2-(1,1,1-trichloro-2-methoxypentan-2-yl)nonylbenzene?
The canonical SMILES for 2-(1,1,1-trichloro-2-methoxypentan-2-yl)nonylbenzene is CCCCCCCC(Cc1ccccc1)C(CCC)(OC)C(Cl)(Cl)Cl.
What is the InChIKey of 2-(1,1,1-trichloro-2-methoxypentan-2-yl)nonylbenzene?
The InChIKey is ZSCKFLKQMNLKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33Cl3O/c1-4-6-7-8-12-15-19(17-18-13-10-9-11-14-18)20(25-3,16-5-2)21(22,23)24/h9-11,13-14,19H,4-8,12,15-17H2,1-3H3.
What are the key properties of 2-(1,1,1-trichloro-2-methoxypentan-2-yl)nonylbenzene?
2-(1,1,1-trichloro-2-methoxypentan-2-yl)nonylbenzene has a molecular weight of 407.85 g/mol, XLogP of 7.76, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1-trichloro-2-methoxypentan-2-yl)nonylbenzene is sourced from PubChem (CID 152703640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).