1-(2-chloropropan-2-yl)-2-dodecylbenzene

C21H35Cl — CID 22556238

IUPAC1-(2-chloropropan-2-yl)-2-dodecylbenzene
SMILESCCCCCCCCCCCCc1ccccc1C(C)(C)Cl
InChIInChI=1S/C21H35Cl/c1-4-5-6-7-8-9-10-11-12-13-16-19-17-14-15-18-20(19)21(2,3)22/h14-15,17-18H,4-13,16H2,1-3H3
InChIKeyHMDFOXQIYPYCRX-UHFFFAOYSA-N
MW322.96 g/mol
LogP7.62
Rot. Bonds12

About 1-(2-chloropropan-2-yl)-2-dodecylbenzene

1-(2-chloropropan-2-yl)-2-dodecylbenzene (PubChem CID 22556238) has the molecular formula C21H35Cl and a molecular weight of 322.96 g/mol. Its IUPAC name is 1-(2-chloropropan-2-yl)-2-dodecylbenzene.

Molecular Properties

Compound Name1-(2-chloropropan-2-yl)-2-dodecylbenzene
PubChem CID22556238
Molecular FormulaC21H35Cl
Molecular Weight322.96 g/mol
Exact Mass322.24
IUPAC Name1-(2-chloropropan-2-yl)-2-dodecylbenzene
SMILESCCCCCCCCCCCCc1ccccc1C(C)(C)Cl
InChIInChI=1S/C21H35Cl/c1-4-5-6-7-8-9-10-11-12-13-16-19-17-14-15-18-20(19)21(2,3)22/h14-15,17-18H,4-13,16H2,1-3H3
InChIKeyHMDFOXQIYPYCRX-UHFFFAOYSA-N
XLogP7.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.96
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

azane;1-(2-chloropropan-2-yl)-2-octadecylbenzene
CID 70233090
1-(3-chloropentan-3-yl)-2-tetradecylbenzene
CID 172561947
1-(2-chloropropan-2-yl)-2,3-didecylbenzene
CID 141248200
1-(2-bromopropan-2-yl)-2-undecylbenzene
CID 166519006
1-(2-bromopropan-2-yl)-2-tetradecylbenzene
CID 141042240
2-(2-octylphenyl)propan-2-amine;hydrobromide
CID 173314591
2-(2-dodecylphenyl)propan-2-ylphosphane;hydrochloride
CID 173357060
1-(1,1-difluoroethyl)-2-pentylbenzene
CID 143129325
12-[2-(2-chloropropan-2-yl)phenyl]dodecan-2-ol
CID 171616614
sodium;2-(2-dodecylphenyl)propan-2-amine;hydride;hydrochloride
CID 173446112
2-(2-docosylphenyl)tetracosan-2-amine
CID 89487184
1,2-di(undecyl)benzene
CID 3019479

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloropropan-2-yl)-2-dodecylbenzene?
The IUPAC name of 1-(2-chloropropan-2-yl)-2-dodecylbenzene (CID 22556238) is 1-(2-chloropropan-2-yl)-2-dodecylbenzene.
What is the SMILES notation for 1-(2-chloropropan-2-yl)-2-dodecylbenzene?
The canonical SMILES for 1-(2-chloropropan-2-yl)-2-dodecylbenzene is CCCCCCCCCCCCc1ccccc1C(C)(C)Cl.
What is the InChIKey of 1-(2-chloropropan-2-yl)-2-dodecylbenzene?
The InChIKey is HMDFOXQIYPYCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35Cl/c1-4-5-6-7-8-9-10-11-12-13-16-19-17-14-15-18-20(19)21(2,3)22/h14-15,17-18H,4-13,16H2,1-3H3.
What are the key properties of 1-(2-chloropropan-2-yl)-2-dodecylbenzene?
1-(2-chloropropan-2-yl)-2-dodecylbenzene has a molecular weight of 322.96 g/mol, XLogP of 7.62, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloropropan-2-yl)-2-dodecylbenzene is sourced from PubChem (CID 22556238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).