1-[chloro-bis(5-methyl-2-propan-2-ylcyclohexyl)methyl]-2-octadecylbenzene

C45H79Cl — CID 141158418

IUPAC1-[chloro-bis(5-methyl-2-propan-2-ylcyclohexyl)methyl]-2-octadecylbenzene
SMILESCCCCCCCCCCCCCCCCCCc1ccccc1C(Cl)(C1CC(C)CCC1C(C)C)C1CC(C)CCC1C(C)C
InChIInChI=1S/C45H79Cl/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-39-27-24-25-28-42(39)45(46,43-33-37(6)29-31-40(43)35(2)3)44-34-38(7)30-32-41(44)36(4)5/h24-25,27-28,35-38,40-41,43-44H,8-23,26,29-34H2,1-7H3
InChIKeyZWOSMMZTXZOFTC-UHFFFAOYSA-N
MW655.58 g/mol
LogP15.34
Rot. Bonds22

About 1-[chloro-bis(5-methyl-2-propan-2-ylcyclohexyl)methyl]-2-octadecylbenzene

1-[chloro-bis(5-methyl-2-propan-2-ylcyclohexyl)methyl]-2-octadecylbenzene (PubChem CID 141158418) has the molecular formula C45H79Cl and a molecular weight of 655.58 g/mol. Its IUPAC name is 1-[chloro-bis(5-methyl-2-propan-2-ylcyclohexyl)methyl]-2-octadecylbenzene.

Molecular Properties

Compound Name1-[chloro-bis(5-methyl-2-propan-2-ylcyclohexyl)methyl]-2-octadecylbenzene
PubChem CID141158418
Molecular FormulaC45H79Cl
Molecular Weight655.58 g/mol
Exact Mass654.59
IUPAC Name1-[chloro-bis(5-methyl-2-propan-2-ylcyclohexyl)methyl]-2-octadecylbenzene
SMILESCCCCCCCCCCCCCCCCCCc1ccccc1C(Cl)(C1CC(C)CCC1C(C)C)C1CC(C)CCC1C(C)C
InChIInChI=1S/C45H79Cl/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-39-27-24-25-28-42(39)45(46,43-33-37(6)29-31-40(43)35(2)3)44-34-38(7)30-32-41(44)36(4)5/h24-25,27-28,35-38,40-41,43-44H,8-23,26,29-34H2,1-7H3
InChIKeyZWOSMMZTXZOFTC-UHFFFAOYSA-N
XLogP15.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.58
LogP ≤ 515.34
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
1-(3-chloropentan-3-yl)-2-tetradecylbenzene
CID 172561947
azane;1-(2-chloropropan-2-yl)-2-octadecylbenzene
CID 70233090
1-(2-bromopropan-2-yl)-2-undecylbenzene
CID 166519006
1-(2-bromopropan-2-yl)-2-tetradecylbenzene
CID 141042240
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1,2-di(undecyl)benzene
CID 3019479
1-(chloromethyl)-3,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-2-octadecylbenzene
CID 22142101
2-(2-dodecylphenyl)propan-2-ylphosphane;hydrochloride
CID 173357060

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-bis(5-methyl-2-propan-2-ylcyclohexyl)methyl]-2-octadecylbenzene?
The IUPAC name of 1-[chloro-bis(5-methyl-2-propan-2-ylcyclohexyl)methyl]-2-octadecylbenzene (CID 141158418) is 1-[chloro-bis(5-methyl-2-propan-2-ylcyclohexyl)methyl]-2-octadecylbenzene.
What is the SMILES notation for 1-[chloro-bis(5-methyl-2-propan-2-ylcyclohexyl)methyl]-2-octadecylbenzene?
The canonical SMILES for 1-[chloro-bis(5-methyl-2-propan-2-ylcyclohexyl)methyl]-2-octadecylbenzene is CCCCCCCCCCCCCCCCCCc1ccccc1C(Cl)(C1CC(C)CCC1C(C)C)C1CC(C)CCC1C(C)C.
What is the InChIKey of 1-[chloro-bis(5-methyl-2-propan-2-ylcyclohexyl)methyl]-2-octadecylbenzene?
The InChIKey is ZWOSMMZTXZOFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H79Cl/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-39-27-24-25-28-42(39)45(46,43-33-37(6)29-31-40(43)35(2)3)44-34-38(7)30-32-41(44)36(4)5/h24-25,27-28,35-38,40-41,43-44H,8-23,26,29-34H2,1-7H3.
What are the key properties of 1-[chloro-bis(5-methyl-2-propan-2-ylcyclohexyl)methyl]-2-octadecylbenzene?
1-[chloro-bis(5-methyl-2-propan-2-ylcyclohexyl)methyl]-2-octadecylbenzene has a molecular weight of 655.58 g/mol, XLogP of 15.34, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-bis(5-methyl-2-propan-2-ylcyclohexyl)methyl]-2-octadecylbenzene is sourced from PubChem (CID 141158418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).