1-(chloromethyl)-3,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-2-octadecylbenzene

C45H79Cl — CID 22142101

IUPAC1-(chloromethyl)-3,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-2-octadecylbenzene
SMILESCCCCCCCCCCCCCCCCCCc1c(CCl)ccc(C2CC(C)CCC2C(C)C)c1C1CC(C)CCC1C(C)C
InChIInChI=1S/C45H79Cl/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-41-38(33-46)27-30-42(43-31-36(6)25-28-39(43)34(2)3)45(41)44-32-37(7)26-29-40(44)35(4)5/h27,30,34-37,39-40,43-44H,8-26,28-29,31-33H2,1-7H3
InChIKeyAWIRRVXLLKZASQ-UHFFFAOYSA-N
MW655.58 g/mol
LogP15.58
Rot. Bonds22

About 1-(chloromethyl)-3,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-2-octadecylbenzene

1-(chloromethyl)-3,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-2-octadecylbenzene (PubChem CID 22142101) has the molecular formula C45H79Cl and a molecular weight of 655.58 g/mol. Its IUPAC name is 1-(chloromethyl)-3,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-2-octadecylbenzene.

Molecular Properties

Compound Name1-(chloromethyl)-3,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-2-octadecylbenzene
PubChem CID22142101
Molecular FormulaC45H79Cl
Molecular Weight655.58 g/mol
Exact Mass654.59
IUPAC Name1-(chloromethyl)-3,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-2-octadecylbenzene
SMILESCCCCCCCCCCCCCCCCCCc1c(CCl)ccc(C2CC(C)CCC2C(C)C)c1C1CC(C)CCC1C(C)C
InChIInChI=1S/C45H79Cl/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-41-38(33-46)27-30-42(43-31-36(6)25-28-39(43)34(2)3)45(41)44-32-37(7)26-29-40(44)35(4)5/h27,30,34-37,39-40,43-44H,8-26,28-29,31-33H2,1-7H3
InChIKeyAWIRRVXLLKZASQ-UHFFFAOYSA-N
XLogP15.58
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 ≤ 515.58
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

1,3-dimethoxy-2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene
CID 170456930
4-iodo-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene-1,3-diol
CID 170456936
4-[2,4-dihydroxy-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-6-pentylphenyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene-1,3-diol
CID 172869952
1-[chloro-bis(5-methyl-2-propan-2-ylcyclohexyl)methyl]-2-octadecylbenzene
CID 141158418
azane;1-(chloromethyl)-2,3,4-trioctadecylbenzene
CID 87573745
azane;1-(chloromethyl)-3,4-dimethyl-2-octylbenzene
CID 66778817
azane;1-(chloromethyl)-2,3-dimethyl-4-octylbenzene
CID 67829862
3-(chloromethyl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxypyridine
CID 63446048
4-methyl-2-[5-(5-methyl-2-propan-2-ylcyclohexyl)cyclopenta-1,4-dien-1-yl]-1-propan-2-ylcyclohexane
CID 88632745
2-(5-methyl-2-propan-2-ylcyclohexyl)-5-(3,3,3-trifluoropropyl)benzene-1,3-diol
CID 171490572
5-butyl-2-[(1R,2S)-4-methyl-2-propan-2-ylcyclopentyl]benzene-1,3-diol
CID 168900277
(1S,2S,4R)-4-methyl-1-propan-2-yl-2-(3-propan-2-ylidenecyclopenta-1,4-dien-1-yl)cyclohexane
CID 101104006

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-3,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-2-octadecylbenzene?
The IUPAC name of 1-(chloromethyl)-3,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-2-octadecylbenzene (CID 22142101) is 1-(chloromethyl)-3,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-2-octadecylbenzene.
What is the SMILES notation for 1-(chloromethyl)-3,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-2-octadecylbenzene?
The canonical SMILES for 1-(chloromethyl)-3,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-2-octadecylbenzene is CCCCCCCCCCCCCCCCCCc1c(CCl)ccc(C2CC(C)CCC2C(C)C)c1C1CC(C)CCC1C(C)C.
What is the InChIKey of 1-(chloromethyl)-3,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-2-octadecylbenzene?
The InChIKey is AWIRRVXLLKZASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H79Cl/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-41-38(33-46)27-30-42(43-31-36(6)25-28-39(43)34(2)3)45(41)44-32-37(7)26-29-40(44)35(4)5/h27,30,34-37,39-40,43-44H,8-26,28-29,31-33H2,1-7H3.
What are the key properties of 1-(chloromethyl)-3,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-2-octadecylbenzene?
1-(chloromethyl)-3,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-2-octadecylbenzene has a molecular weight of 655.58 g/mol, XLogP of 15.58, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-3,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-2-octadecylbenzene is sourced from PubChem (CID 22142101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).