4,6-bis(dodecylsulfanylmethylidene)-2-methylcyclohex-2-en-1-ol

C33H60OS2 — CID 141410081

IUPAC4,6-bis(dodecylsulfanylmethylidene)-2-methylcyclohex-2-en-1-ol
SMILESCCCCCCCCCCCCSC=C1C=C(C)C(O)C(=CSCCCCCCCCCCCC)C1
InChIInChI=1S/C33H60OS2/c1-4-6-8-10-12-14-16-18-20-22-24-35-28-31-26-30(3)33(34)32(27-31)29-36-25-23-21-19-17-15-13-11-9-7-5-2/h26,28-29,33-34H,4-25,27H2,1-3H3
InChIKeyUPMQFLNLGXIZTH-UHFFFAOYSA-N
MW536.98 g/mol
LogP11.77
Rot. Bonds24

About 4,6-bis(dodecylsulfanylmethylidene)-2-methylcyclohex-2-en-1-ol

4,6-bis(dodecylsulfanylmethylidene)-2-methylcyclohex-2-en-1-ol (PubChem CID 141410081) has the molecular formula C33H60OS2 and a molecular weight of 536.98 g/mol. Its IUPAC name is 4,6-bis(dodecylsulfanylmethylidene)-2-methylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name4,6-bis(dodecylsulfanylmethylidene)-2-methylcyclohex-2-en-1-ol
PubChem CID141410081
Molecular FormulaC33H60OS2
Molecular Weight536.98 g/mol
Exact Mass536.41
IUPAC Name4,6-bis(dodecylsulfanylmethylidene)-2-methylcyclohex-2-en-1-ol
SMILESCCCCCCCCCCCCSC=C1C=C(C)C(O)C(=CSCCCCCCCCCCCC)C1
InChIInChI=1S/C33H60OS2/c1-4-6-8-10-12-14-16-18-20-22-24-35-28-31-26-30(3)33(34)32(27-31)29-36-25-23-21-19-17-15-13-11-9-7-5-2/h26,28-29,33-34H,4-25,27H2,1-3H3
InChIKeyUPMQFLNLGXIZTH-UHFFFAOYSA-N
XLogP11.77
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.98
LogP ≤ 511.77
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(dodecylsulfanylmethylidene)-2-methylcyclohex-2-en-1-ol?
The IUPAC name of 4,6-bis(dodecylsulfanylmethylidene)-2-methylcyclohex-2-en-1-ol (CID 141410081) is 4,6-bis(dodecylsulfanylmethylidene)-2-methylcyclohex-2-en-1-ol.
What is the SMILES notation for 4,6-bis(dodecylsulfanylmethylidene)-2-methylcyclohex-2-en-1-ol?
The canonical SMILES for 4,6-bis(dodecylsulfanylmethylidene)-2-methylcyclohex-2-en-1-ol is CCCCCCCCCCCCSC=C1C=C(C)C(O)C(=CSCCCCCCCCCCCC)C1.
What is the InChIKey of 4,6-bis(dodecylsulfanylmethylidene)-2-methylcyclohex-2-en-1-ol?
The InChIKey is UPMQFLNLGXIZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60OS2/c1-4-6-8-10-12-14-16-18-20-22-24-35-28-31-26-30(3)33(34)32(27-31)29-36-25-23-21-19-17-15-13-11-9-7-5-2/h26,28-29,33-34H,4-25,27H2,1-3H3.
What are the key properties of 4,6-bis(dodecylsulfanylmethylidene)-2-methylcyclohex-2-en-1-ol?
4,6-bis(dodecylsulfanylmethylidene)-2-methylcyclohex-2-en-1-ol has a molecular weight of 536.98 g/mol, XLogP of 11.77, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(dodecylsulfanylmethylidene)-2-methylcyclohex-2-en-1-ol is sourced from PubChem (CID 141410081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).