1,2-ditert-butyl-4-(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol

C23H42OS — CID 139782082

IUPAC1,2-ditert-butyl-4-(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol
SMILESCCCCCCCCSCC1=CCC(O)(C(C)(C)C)C(C(C)(C)C)=C1
InChIInChI=1S/C23H42OS/c1-8-9-10-11-12-13-16-25-18-19-14-15-23(24,22(5,6)7)20(17-19)21(2,3)4/h14,17,24H,8-13,15-16,18H2,1-7H3
InChIKeyFBBXJOPIWZJLPG-UHFFFAOYSA-N
MW366.66 g/mol
LogP7.16
Rot. Bonds9

About 1,2-ditert-butyl-4-(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol

1,2-ditert-butyl-4-(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol (PubChem CID 139782082) has the molecular formula C23H42OS and a molecular weight of 366.66 g/mol. Its IUPAC name is 1,2-ditert-butyl-4-(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name1,2-ditert-butyl-4-(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol
PubChem CID139782082
Molecular FormulaC23H42OS
Molecular Weight366.66 g/mol
Exact Mass366.30
IUPAC Name1,2-ditert-butyl-4-(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol
SMILESCCCCCCCCSCC1=CCC(O)(C(C)(C)C)C(C(C)(C)C)=C1
InChIInChI=1S/C23H42OS/c1-8-9-10-11-12-13-16-25-18-19-14-15-23(24,22(5,6)7)20(17-19)21(2,3)4/h14,17,24H,8-13,15-16,18H2,1-7H3
InChIKeyFBBXJOPIWZJLPG-UHFFFAOYSA-N
XLogP7.16
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.66
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butyl-4-(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol?
The IUPAC name of 1,2-ditert-butyl-4-(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol (CID 139782082) is 1,2-ditert-butyl-4-(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 1,2-ditert-butyl-4-(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 1,2-ditert-butyl-4-(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol is CCCCCCCCSCC1=CCC(O)(C(C)(C)C)C(C(C)(C)C)=C1.
What is the InChIKey of 1,2-ditert-butyl-4-(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol?
The InChIKey is FBBXJOPIWZJLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42OS/c1-8-9-10-11-12-13-16-25-18-19-14-15-23(24,22(5,6)7)20(17-19)21(2,3)4/h14,17,24H,8-13,15-16,18H2,1-7H3.
What are the key properties of 1,2-ditert-butyl-4-(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol?
1,2-ditert-butyl-4-(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol has a molecular weight of 366.66 g/mol, XLogP of 7.16, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butyl-4-(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 139782082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).