1-(2-chloropropan-2-yl)-2,3-didecylbenzene

C29H51Cl — CID 141248200

IUPAC1-(2-chloropropan-2-yl)-2,3-didecylbenzene
SMILESCCCCCCCCCCc1cccc(C(C)(C)Cl)c1CCCCCCCCCC
InChIInChI=1S/C29H51Cl/c1-5-7-9-11-13-15-17-19-22-26-23-21-25-28(29(3,4)30)27(26)24-20-18-16-14-12-10-8-6-2/h21,23,25H,5-20,22,24H2,1-4H3
InChIKeyYNIWJMPPISUXDA-UHFFFAOYSA-N
MW435.18 g/mol
LogP10.53
Rot. Bonds19

About 1-(2-chloropropan-2-yl)-2,3-didecylbenzene

1-(2-chloropropan-2-yl)-2,3-didecylbenzene (PubChem CID 141248200) has the molecular formula C29H51Cl and a molecular weight of 435.18 g/mol. Its IUPAC name is 1-(2-chloropropan-2-yl)-2,3-didecylbenzene.

Molecular Properties

Compound Name1-(2-chloropropan-2-yl)-2,3-didecylbenzene
PubChem CID141248200
Molecular FormulaC29H51Cl
Molecular Weight435.18 g/mol
Exact Mass434.37
IUPAC Name1-(2-chloropropan-2-yl)-2,3-didecylbenzene
SMILESCCCCCCCCCCc1cccc(C(C)(C)Cl)c1CCCCCCCCCC
InChIInChI=1S/C29H51Cl/c1-5-7-9-11-13-15-17-19-22-26-23-21-25-28(29(3,4)30)27(26)24-20-18-16-14-12-10-8-6-2/h21,23,25H,5-20,22,24H2,1-4H3
InChIKeyYNIWJMPPISUXDA-UHFFFAOYSA-N
XLogP10.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.18
LogP ≤ 510.53
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-chloropropan-2-yl)-2-dodecylbenzene
CID 22556238
azane;1-(2-chloropropan-2-yl)-2-octadecylbenzene
CID 70233090
2-(2,3-dioctadecylphenyl)propan-2-amine;methane;hydrochloride
CID 173050627
1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
2-[2-(2,3-dihexylphenyl)propan-2-yl]phenol
CID 66866652
1,2-dibutyl-3-dodecylbenzene
CID 91050964
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
1-(2-chlorotetradecan-2-yl)-3-dodecyl-2-methylbenzene
CID 175067519
1-dodecyl-2-pentyl-3-propylbenzene
CID 91255551
2-butyl-1-octyl-3-propylbenzene
CID 141216645
1-ethyl-2,3-dihexadecylbenzene
CID 154356590

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloropropan-2-yl)-2,3-didecylbenzene?
The IUPAC name of 1-(2-chloropropan-2-yl)-2,3-didecylbenzene (CID 141248200) is 1-(2-chloropropan-2-yl)-2,3-didecylbenzene.
What is the SMILES notation for 1-(2-chloropropan-2-yl)-2,3-didecylbenzene?
The canonical SMILES for 1-(2-chloropropan-2-yl)-2,3-didecylbenzene is CCCCCCCCCCc1cccc(C(C)(C)Cl)c1CCCCCCCCCC.
What is the InChIKey of 1-(2-chloropropan-2-yl)-2,3-didecylbenzene?
The InChIKey is YNIWJMPPISUXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51Cl/c1-5-7-9-11-13-15-17-19-22-26-23-21-25-28(29(3,4)30)27(26)24-20-18-16-14-12-10-8-6-2/h21,23,25H,5-20,22,24H2,1-4H3.
What are the key properties of 1-(2-chloropropan-2-yl)-2,3-didecylbenzene?
1-(2-chloropropan-2-yl)-2,3-didecylbenzene has a molecular weight of 435.18 g/mol, XLogP of 10.53, 19 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)-2,3-didecylbenzene is sourced from PubChem (CID 141248200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).