1-(2-bromopropan-2-yl)-2-tetradecylbenzene

C23H39Br — CID 141042240

IUPAC1-(2-bromopropan-2-yl)-2-tetradecylbenzene
SMILESCCCCCCCCCCCCCCc1ccccc1C(C)(C)Br
InChIInChI=1S/C23H39Br/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20-22(21)23(2,3)24/h16-17,19-20H,4-15,18H2,1-3H3
InChIKeyOOZSKGKENXRNKI-UHFFFAOYSA-N
MW395.47 g/mol
LogP8.56
Rot. Bonds14

About 1-(2-bromopropan-2-yl)-2-tetradecylbenzene

1-(2-bromopropan-2-yl)-2-tetradecylbenzene (PubChem CID 141042240) has the molecular formula C23H39Br and a molecular weight of 395.47 g/mol. Its IUPAC name is 1-(2-bromopropan-2-yl)-2-tetradecylbenzene.

Molecular Properties

Compound Name1-(2-bromopropan-2-yl)-2-tetradecylbenzene
PubChem CID141042240
Molecular FormulaC23H39Br
Molecular Weight395.47 g/mol
Exact Mass394.22
IUPAC Name1-(2-bromopropan-2-yl)-2-tetradecylbenzene
SMILESCCCCCCCCCCCCCCc1ccccc1C(C)(C)Br
InChIInChI=1S/C23H39Br/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20-22(21)23(2,3)24/h16-17,19-20H,4-15,18H2,1-3H3
InChIKeyOOZSKGKENXRNKI-UHFFFAOYSA-N
XLogP8.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.47
LogP ≤ 58.56
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

1-(2-bromopropan-2-yl)-2-undecylbenzene
CID 166519006
1-(12-bromododecyl)-2-(2-bromopropan-2-yl)benzene
CID 168867161
1-(2-chloropropan-2-yl)-2-dodecylbenzene
CID 22556238
2-(2-dodecylphenyl)propan-2-ylphosphane;hydrochloride
CID 173357060
azane;1-(2-chloropropan-2-yl)-2-octadecylbenzene
CID 70233090
2-(2-octylphenyl)propan-2-amine;hydrobromide
CID 173314591
1-(1,1-difluoroethyl)-2-pentylbenzene
CID 143129325
1-(3-chloropentan-3-yl)-2-tetradecylbenzene
CID 172561947
sodium;2-(2-dodecylphenyl)propan-2-amine;hydride;hydrochloride
CID 173446112
2-(2-docosylphenyl)tetracosan-2-amine
CID 89487184
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromopropan-2-yl)-2-tetradecylbenzene?
The IUPAC name of 1-(2-bromopropan-2-yl)-2-tetradecylbenzene (CID 141042240) is 1-(2-bromopropan-2-yl)-2-tetradecylbenzene.
What is the SMILES notation for 1-(2-bromopropan-2-yl)-2-tetradecylbenzene?
The canonical SMILES for 1-(2-bromopropan-2-yl)-2-tetradecylbenzene is CCCCCCCCCCCCCCc1ccccc1C(C)(C)Br.
What is the InChIKey of 1-(2-bromopropan-2-yl)-2-tetradecylbenzene?
The InChIKey is OOZSKGKENXRNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39Br/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20-22(21)23(2,3)24/h16-17,19-20H,4-15,18H2,1-3H3.
What are the key properties of 1-(2-bromopropan-2-yl)-2-tetradecylbenzene?
1-(2-bromopropan-2-yl)-2-tetradecylbenzene has a molecular weight of 395.47 g/mol, XLogP of 8.56, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromopropan-2-yl)-2-tetradecylbenzene is sourced from PubChem (CID 141042240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).