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

C41H78OS2 — CID 141143162

IUPAC2,6-bis(dodecylsulfanylmethyl)-6-nonylcyclohexa-2,4-dien-1-ol
SMILESCCCCCCCCCCCCSCC1=CC=CC(CCCCCCCCC)(CSCCCCCCCCCCCC)C1O
InChIInChI=1S/C41H78OS2/c1-4-7-10-13-16-18-20-23-26-29-35-43-37-39-32-31-34-41(40(39)42,33-28-25-22-15-12-9-6-3)38-44-36-30-27-24-21-19-17-14-11-8-5-2/h31-32,34,40,42H,4-30,33,35-38H2,1-3H3
InChIKeyVUNMBIHXCABOJD-UHFFFAOYSA-N
MW651.21 g/mol
LogP14.28
Rot. Bonds34

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

2,6-bis(dodecylsulfanylmethyl)-6-nonylcyclohexa-2,4-dien-1-ol (PubChem CID 141143162) has the molecular formula C41H78OS2 and a molecular weight of 651.21 g/mol. Its IUPAC name is 2,6-bis(dodecylsulfanylmethyl)-6-nonylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name2,6-bis(dodecylsulfanylmethyl)-6-nonylcyclohexa-2,4-dien-1-ol
PubChem CID141143162
Molecular FormulaC41H78OS2
Molecular Weight651.21 g/mol
Exact Mass650.55
IUPAC Name2,6-bis(dodecylsulfanylmethyl)-6-nonylcyclohexa-2,4-dien-1-ol
SMILESCCCCCCCCCCCCSCC1=CC=CC(CCCCCCCCC)(CSCCCCCCCCCCCC)C1O
InChIInChI=1S/C41H78OS2/c1-4-7-10-13-16-18-20-23-26-29-35-43-37-39-32-31-34-41(40(39)42,33-28-25-22-15-12-9-6-3)38-44-36-30-27-24-21-19-17-14-11-8-5-2/h31-32,34,40,42H,4-30,33,35-38H2,1-3H3
InChIKeyVUNMBIHXCABOJD-UHFFFAOYSA-N
XLogP14.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.21
LogP ≤ 514.28
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 2,6-bis(dodecylsulfanylmethyl)-6-nonylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 2,6-bis(dodecylsulfanylmethyl)-6-nonylcyclohexa-2,4-dien-1-ol (CID 141143162) is 2,6-bis(dodecylsulfanylmethyl)-6-nonylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 2,6-bis(dodecylsulfanylmethyl)-6-nonylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 2,6-bis(dodecylsulfanylmethyl)-6-nonylcyclohexa-2,4-dien-1-ol is CCCCCCCCCCCCSCC1=CC=CC(CCCCCCCCC)(CSCCCCCCCCCCCC)C1O.
What is the InChIKey of 2,6-bis(dodecylsulfanylmethyl)-6-nonylcyclohexa-2,4-dien-1-ol?
The InChIKey is VUNMBIHXCABOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H78OS2/c1-4-7-10-13-16-18-20-23-26-29-35-43-37-39-32-31-34-41(40(39)42,33-28-25-22-15-12-9-6-3)38-44-36-30-27-24-21-19-17-14-11-8-5-2/h31-32,34,40,42H,4-30,33,35-38H2,1-3H3.
What are the key properties of 2,6-bis(dodecylsulfanylmethyl)-6-nonylcyclohexa-2,4-dien-1-ol?
2,6-bis(dodecylsulfanylmethyl)-6-nonylcyclohexa-2,4-dien-1-ol has a molecular weight of 651.21 g/mol, XLogP of 14.28, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(dodecylsulfanylmethyl)-6-nonylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 141143162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).