1,5-dimethyl-2-(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol

C17H30OS — CID 139782080

IUPAC1,5-dimethyl-2-(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol
SMILESCCCCCCCCSCC1=CC=C(C)CC1(C)O
InChIInChI=1S/C17H30OS/c1-4-5-6-7-8-9-12-19-14-16-11-10-15(2)13-17(16,3)18/h10-11,18H,4-9,12-14H2,1-3H3
InChIKeyULUFJBYJJKADFZ-UHFFFAOYSA-N
MW282.49 g/mol
LogP5.11
Rot. Bonds9

About 1,5-dimethyl-2-(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol

1,5-dimethyl-2-(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol (PubChem CID 139782080) has the molecular formula C17H30OS and a molecular weight of 282.49 g/mol. Its IUPAC name is 1,5-dimethyl-2-(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name1,5-dimethyl-2-(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol
PubChem CID139782080
Molecular FormulaC17H30OS
Molecular Weight282.49 g/mol
Exact Mass282.20
IUPAC Name1,5-dimethyl-2-(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol
SMILESCCCCCCCCSCC1=CC=C(C)CC1(C)O
InChIInChI=1S/C17H30OS/c1-4-5-6-7-8-9-12-19-14-16-11-10-15(2)13-17(16,3)18/h10-11,18H,4-9,12-14H2,1-3H3
InChIKeyULUFJBYJJKADFZ-UHFFFAOYSA-N
XLogP5.11
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.49
LogP ≤ 55.11
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 1,5-dimethyl-2-(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol?
The IUPAC name of 1,5-dimethyl-2-(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol (CID 139782080) is 1,5-dimethyl-2-(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 1,5-dimethyl-2-(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 1,5-dimethyl-2-(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol is CCCCCCCCSCC1=CC=C(C)CC1(C)O.
What is the InChIKey of 1,5-dimethyl-2-(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol?
The InChIKey is ULUFJBYJJKADFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30OS/c1-4-5-6-7-8-9-12-19-14-16-11-10-15(2)13-17(16,3)18/h10-11,18H,4-9,12-14H2,1-3H3.
What are the key properties of 1,5-dimethyl-2-(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol?
1,5-dimethyl-2-(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol has a molecular weight of 282.49 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-2-(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 139782080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).