1-(2-chlorotetradecan-2-yl)-3-dodecyl-2-methylbenzene

C33H59Cl — CID 175067519

IUPAC1-(2-chlorotetradecan-2-yl)-3-dodecyl-2-methylbenzene
SMILESCCCCCCCCCCCCc1cccc(C(C)(Cl)CCCCCCCCCCCC)c1C
InChIInChI=1S/C33H59Cl/c1-5-7-9-11-13-15-17-19-21-23-26-31-27-25-28-32(30(31)3)33(4,34)29-24-22-20-18-16-14-12-10-8-6-2/h25,27-28H,5-24,26,29H2,1-4H3
InChIKeyUAZDOBMVQVGUJG-UHFFFAOYSA-N
MW491.29 g/mol
LogP12.22
Rot. Bonds23

About 1-(2-chlorotetradecan-2-yl)-3-dodecyl-2-methylbenzene

1-(2-chlorotetradecan-2-yl)-3-dodecyl-2-methylbenzene (PubChem CID 175067519) has the molecular formula C33H59Cl and a molecular weight of 491.29 g/mol. Its IUPAC name is 1-(2-chlorotetradecan-2-yl)-3-dodecyl-2-methylbenzene.

Molecular Properties

Compound Name1-(2-chlorotetradecan-2-yl)-3-dodecyl-2-methylbenzene
PubChem CID175067519
Molecular FormulaC33H59Cl
Molecular Weight491.29 g/mol
Exact Mass490.43
IUPAC Name1-(2-chlorotetradecan-2-yl)-3-dodecyl-2-methylbenzene
SMILESCCCCCCCCCCCCc1cccc(C(C)(Cl)CCCCCCCCCCCC)c1C
InChIInChI=1S/C33H59Cl/c1-5-7-9-11-13-15-17-19-21-23-26-31-27-25-28-32(30(31)3)33(4,34)29-24-22-20-18-16-14-12-10-8-6-2/h25,27-28H,5-24,26,29H2,1-4H3
InChIKeyUAZDOBMVQVGUJG-UHFFFAOYSA-N
XLogP12.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.29
LogP ≤ 512.22
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

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CID 175123054
1-(2-chlorododecan-2-yl)-2-methylbenzene
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CID 141248200
1-(2-chloropropan-2-yl)-2-dodecylbenzene
CID 22556238
azane;1-(2-chloropropan-2-yl)-2-octadecylbenzene
CID 70233090
hexadecyl-dimethyl-[2-(2-methyl-3-pentylphenyl)butan-2-yl]azanium
CID 174326743
1-(3-chloropentan-3-yl)-2-tetradecylbenzene
CID 172561947
2-(2-docosylphenyl)tetracosan-2-amine
CID 89487184
2-(2-dodecylphenyl)propan-2-ylphosphane;hydrochloride
CID 173357060
1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
azane;1-decyl-2,3-dimethylbenzene;hydrate
CID 174675361

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorotetradecan-2-yl)-3-dodecyl-2-methylbenzene?
The IUPAC name of 1-(2-chlorotetradecan-2-yl)-3-dodecyl-2-methylbenzene (CID 175067519) is 1-(2-chlorotetradecan-2-yl)-3-dodecyl-2-methylbenzene.
What is the SMILES notation for 1-(2-chlorotetradecan-2-yl)-3-dodecyl-2-methylbenzene?
The canonical SMILES for 1-(2-chlorotetradecan-2-yl)-3-dodecyl-2-methylbenzene is CCCCCCCCCCCCc1cccc(C(C)(Cl)CCCCCCCCCCCC)c1C.
What is the InChIKey of 1-(2-chlorotetradecan-2-yl)-3-dodecyl-2-methylbenzene?
The InChIKey is UAZDOBMVQVGUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H59Cl/c1-5-7-9-11-13-15-17-19-21-23-26-31-27-25-28-32(30(31)3)33(4,34)29-24-22-20-18-16-14-12-10-8-6-2/h25,27-28H,5-24,26,29H2,1-4H3.
What are the key properties of 1-(2-chlorotetradecan-2-yl)-3-dodecyl-2-methylbenzene?
1-(2-chlorotetradecan-2-yl)-3-dodecyl-2-methylbenzene has a molecular weight of 491.29 g/mol, XLogP of 12.22, 23 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorotetradecan-2-yl)-3-dodecyl-2-methylbenzene is sourced from PubChem (CID 175067519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).