4,6-bis(dodecylsulfanylmethyl)-6-methylcyclohexa-2,4-dien-1-ol

C33H62OS2 — CID 67437937

IUPAC4,6-bis(dodecylsulfanylmethyl)-6-methylcyclohexa-2,4-dien-1-ol
SMILESCCCCCCCCCCCCSCC1=CC(C)(CSCCCCCCCCCCCC)C(O)C=C1
InChIInChI=1S/C33H62OS2/c1-4-6-8-10-12-14-16-18-20-22-26-35-29-31-24-25-32(34)33(3,28-31)30-36-27-23-21-19-17-15-13-11-9-7-5-2/h24-25,28,32,34H,4-23,26-27,29-30H2,1-3H3
InChIKeyNWJFBEFUWUMLEL-UHFFFAOYSA-N
MW538.99 g/mol
LogP11.16
Rot. Bonds26

About 4,6-bis(dodecylsulfanylmethyl)-6-methylcyclohexa-2,4-dien-1-ol

4,6-bis(dodecylsulfanylmethyl)-6-methylcyclohexa-2,4-dien-1-ol (PubChem CID 67437937) has the molecular formula C33H62OS2 and a molecular weight of 538.99 g/mol. Its IUPAC name is 4,6-bis(dodecylsulfanylmethyl)-6-methylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name4,6-bis(dodecylsulfanylmethyl)-6-methylcyclohexa-2,4-dien-1-ol
PubChem CID67437937
Molecular FormulaC33H62OS2
Molecular Weight538.99 g/mol
Exact Mass538.42
IUPAC Name4,6-bis(dodecylsulfanylmethyl)-6-methylcyclohexa-2,4-dien-1-ol
SMILESCCCCCCCCCCCCSCC1=CC(C)(CSCCCCCCCCCCCC)C(O)C=C1
InChIInChI=1S/C33H62OS2/c1-4-6-8-10-12-14-16-18-20-22-26-35-29-31-24-25-32(34)33(3,28-31)30-36-27-23-21-19-17-15-13-11-9-7-5-2/h24-25,28,32,34H,4-23,26-27,29-30H2,1-3H3
InChIKeyNWJFBEFUWUMLEL-UHFFFAOYSA-N
XLogP11.16
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.99
LogP ≤ 511.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4,6-bis(dodecylsulfanylmethyl)-6-methylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 4,6-bis(dodecylsulfanylmethyl)-6-methylcyclohexa-2,4-dien-1-ol (CID 67437937) is 4,6-bis(dodecylsulfanylmethyl)-6-methylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 4,6-bis(dodecylsulfanylmethyl)-6-methylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 4,6-bis(dodecylsulfanylmethyl)-6-methylcyclohexa-2,4-dien-1-ol is CCCCCCCCCCCCSCC1=CC(C)(CSCCCCCCCCCCCC)C(O)C=C1.
What is the InChIKey of 4,6-bis(dodecylsulfanylmethyl)-6-methylcyclohexa-2,4-dien-1-ol?
The InChIKey is NWJFBEFUWUMLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H62OS2/c1-4-6-8-10-12-14-16-18-20-22-26-35-29-31-24-25-32(34)33(3,28-31)30-36-27-23-21-19-17-15-13-11-9-7-5-2/h24-25,28,32,34H,4-23,26-27,29-30H2,1-3H3.
What are the key properties of 4,6-bis(dodecylsulfanylmethyl)-6-methylcyclohexa-2,4-dien-1-ol?
4,6-bis(dodecylsulfanylmethyl)-6-methylcyclohexa-2,4-dien-1-ol has a molecular weight of 538.99 g/mol, XLogP of 11.16, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(dodecylsulfanylmethyl)-6-methylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 67437937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).