3-dodecylsulfanyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-one

C34H60OS — CID 151889353

IUPAC3-dodecylsulfanyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-one
SMILESCCCCCCCCCCCCSC(CC1C(C)=CCCC1(C)C)C(=O)CC1C(C)C=CCC1(C)C
InChIInChI=1S/C34H60OS/c1-8-9-10-11-12-13-14-15-16-17-24-36-32(26-30-28(3)21-19-23-34(30,6)7)31(35)25-29-27(2)20-18-22-33(29,4)5/h18,20-21,27,29-30,32H,8-17,19,22-26H2,1-7H3
InChIKeySQKGIMMFFCGNIK-UHFFFAOYSA-N
MW516.92 g/mol
LogP10.98
Rot. Bonds17

About 3-dodecylsulfanyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-one

3-dodecylsulfanyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-one (PubChem CID 151889353) has the molecular formula C34H60OS and a molecular weight of 516.92 g/mol. Its IUPAC name is 3-dodecylsulfanyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-one.

Molecular Properties

Compound Name3-dodecylsulfanyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-one
PubChem CID151889353
Molecular FormulaC34H60OS
Molecular Weight516.92 g/mol
Exact Mass516.44
IUPAC Name3-dodecylsulfanyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-one
SMILESCCCCCCCCCCCCSC(CC1C(C)=CCCC1(C)C)C(=O)CC1C(C)C=CCC1(C)C
InChIInChI=1S/C34H60OS/c1-8-9-10-11-12-13-14-15-16-17-24-36-32(26-30-28(3)21-19-23-34(30,6)7)31(35)25-29-27(2)20-18-22-33(29,4)5/h18,20-21,27,29-30,32H,8-17,19,22-26H2,1-7H3
InChIKeySQKGIMMFFCGNIK-UHFFFAOYSA-N
XLogP10.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.92
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-dodecylsulfanyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-one?
The IUPAC name of 3-dodecylsulfanyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-one (CID 151889353) is 3-dodecylsulfanyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-one.
What is the SMILES notation for 3-dodecylsulfanyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-one?
The canonical SMILES for 3-dodecylsulfanyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-one is CCCCCCCCCCCCSC(CC1C(C)=CCCC1(C)C)C(=O)CC1C(C)C=CCC1(C)C.
What is the InChIKey of 3-dodecylsulfanyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-one?
The InChIKey is SQKGIMMFFCGNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60OS/c1-8-9-10-11-12-13-14-15-16-17-24-36-32(26-30-28(3)21-19-23-34(30,6)7)31(35)25-29-27(2)20-18-22-33(29,4)5/h18,20-21,27,29-30,32H,8-17,19,22-26H2,1-7H3.
What are the key properties of 3-dodecylsulfanyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-one?
3-dodecylsulfanyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-one has a molecular weight of 516.92 g/mol, XLogP of 10.98, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecylsulfanyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-one is sourced from PubChem (CID 151889353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).