(1Z,3E,6R,7E,12E,14E,16E,18Z)-18-(2,2-dimethyl-6-methylidenecyclohexylidene)-3,7,12,16-tetramethyl-1-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,7,12,14,16-hexaene-6-thiol

C40H60S — CID 166593783

About (1Z,3E,6R,7E,12E,14E,16E,18Z)-18-(2,2-dimethyl-6-methylidenecyclohexylidene)-3,7,12,16-tetramethyl-1-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,7,12,14,16-hexaene-6-thiol

(1Z,3E,6R,7E,12E,14E,16E,18Z)-18-(2,2-dimethyl-6-methylidenecyclohexylidene)-3,7,12,16-tetramethyl-1-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,7,12,14,16-hexaene-6-thiol (PubChem CID 166593783) has the molecular formula C40H60S and a molecular weight of 572.99 g/mol. Its IUPAC name is (1Z,3E,6R,7E,12E,14E,16E,18Z)-18-(2,2-dimethyl-6-methylidenecyclohexylidene)-3,7,12,16-tetramethyl-1-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,7,12,14,16-hexaene-6-thiol.

Molecular Properties

• Compound Name: (1Z,3E,6R,7E,12E,14E,16E,18Z)-18-(2,2-dimethyl-6-methylidenecyclohexylidene)-3,7,12,16-tetramethyl-1-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,7,12,14,16-hexaene-6-thiol
• PubChem CID: 166593783
• Molecular Formula: C40H60S
• Molecular Weight: 572.99 g/mol
• Exact Mass: 572.44
• IUPAC Name: (1Z,3E,6R,7E,12E,14E,16E,18Z)-18-(2,2-dimethyl-6-methylidenecyclohexylidene)-3,7,12,16-tetramethyl-1-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,7,12,14,16-hexaene-6-thiol
• SMILES: C=C1CCCC(C)(C)/C1=C/C=C(C)/C=C/C=C(\C)CCC/C=C(\C)[C@H](S)C/C=C(C)/C=C\C1=C(C)CCCC1(C)C
• InChI: InChI=1S/C40H60S/c1-30(17-13-18-31(2)22-25-36-33(4)20-14-28-39(36,7)8)16-11-12-19-35(6)38(41)27-24-32(3)23-26-37-34(5)21-15-29-40(37,9)10/h13,17-19,22-26,38,41H,4,11-12,14-16,20-21,27-29H2,1-3,5-10H3/b18-13+,26-23-,30-17+,31-22+,32-24+,35-19+,36-25+/t38-/m1/s1
• InChIKey: VPIUKFAUPISSGG-OSWQKYSXSA-N
• XLogP: 12.96
• TPSA: 0.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.99
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1Z,3E,6R,7E,12E,14E,16E,18Z)-18-(2,2-dimethyl-6-methylidenecyclohexylidene)-3,7,12,16-tetramethyl-1-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,7,12,14,16-hexaene-6-thiol?

The IUPAC name of (1Z,3E,6R,7E,12E,14E,16E,18Z)-18-(2,2-dimethyl-6-methylidenecyclohexylidene)-3,7,12,16-tetramethyl-1-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,7,12,14,16-hexaene-6-thiol (CID 166593783) is (1Z,3E,6R,7E,12E,14E,16E,18Z)-18-(2,2-dimethyl-6-methylidenecyclohexylidene)-3,7,12,16-tetramethyl-1-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,7,12,14,16-hexaene-6-thiol.

What is the SMILES notation for (1Z,3E,6R,7E,12E,14E,16E,18Z)-18-(2,2-dimethyl-6-methylidenecyclohexylidene)-3,7,12,16-tetramethyl-1-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,7,12,14,16-hexaene-6-thiol?

The canonical SMILES for (1Z,3E,6R,7E,12E,14E,16E,18Z)-18-(2,2-dimethyl-6-methylidenecyclohexylidene)-3,7,12,16-tetramethyl-1-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,7,12,14,16-hexaene-6-thiol is C=C1CCCC(C)(C)/C1=C/C=C(C)/C=C/C=C(\C)CCC/C=C(\C)[C@H](S)C/C=C(C)/C=C\C1=C(C)CCCC1(C)C.

What is the InChIKey of (1Z,3E,6R,7E,12E,14E,16E,18Z)-18-(2,2-dimethyl-6-methylidenecyclohexylidene)-3,7,12,16-tetramethyl-1-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,7,12,14,16-hexaene-6-thiol?

The InChIKey is VPIUKFAUPISSGG-OSWQKYSXSA-N. The full InChI is InChI=1S/C40H60S/c1-30(17-13-18-31(2)22-25-36-33(4)20-14-28-39(36,7)8)16-11-12-19-35(6)38(41)27-24-32(3)23-26-37-34(5)21-15-29-40(37,9)10/h13,17-19,22-26,38,41H,4,11-12,14-16,20-21,27-29H2,1-3,5-10H3/b18-13+,26-23-,30-17+,31-22+,32-24+,35-19+,36-25+/t38-/m1/s1.

What are the key properties of (1Z,3E,6R,7E,12E,14E,16E,18Z)-18-(2,2-dimethyl-6-methylidenecyclohexylidene)-3,7,12,16-tetramethyl-1-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,7,12,14,16-hexaene-6-thiol?

(1Z,3E,6R,7E,12E,14E,16E,18Z)-18-(2,2-dimethyl-6-methylidenecyclohexylidene)-3,7,12,16-tetramethyl-1-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,7,12,14,16-hexaene-6-thiol has a molecular weight of 572.99 g/mol, XLogP of 12.96, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z,3E,6R,7E,12E,14E,16E,18Z)-18-(2,2-dimethyl-6-methylidenecyclohexylidene)-3,7,12,16-tetramethyl-1-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,7,12,14,16-hexaene-6-thiol is sourced from PubChem (CID 166593783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).