5-[(3Z,6E)-4,8-dimethyl-6-(3-methylsulfanylphenyl)nona-1,3,6-trien-2-yl]-3,4,6-trimethyl-2H-pyran;1-ethyl-1-fluorocyclohexane

C34H49FOS — CID 144710169

IUPAC5-[(3Z,6E)-4,8-dimethyl-6-(3-methylsulfanylphenyl)nona-1,3,6-trien-2-yl]-3,4,6-trimethyl-2H-pyran;1-ethyl-1-fluorocyclohexane
SMILESC=C(/C=C(/C)C/C(=C\C(C)C)c1cccc(SC)c1)C1=C(C)OCC(C)=C1C.CCC1(F)CCCCC1
InChIInChI=1S/C26H34OS.C8H15F/c1-17(2)12-24(23-10-9-11-25(15-23)28-8)14-18(3)13-19(4)26-21(6)20(5)16-27-22(26)7;1-2-8(9)6-4-3-5-7-8/h9-13,15,17H,4,14,16H2,1-3,5-8H3;2-7H2,1H3/b18-13-,24-12+;
InChIKeyKDRBNKDCALHPHF-FKLWHOHDSA-N
MW524.83 g/mol
LogP11.05
Rot. Bonds8

About 5-[(3Z,6E)-4,8-dimethyl-6-(3-methylsulfanylphenyl)nona-1,3,6-trien-2-yl]-3,4,6-trimethyl-2H-pyran;1-ethyl-1-fluorocyclohexane

5-[(3Z,6E)-4,8-dimethyl-6-(3-methylsulfanylphenyl)nona-1,3,6-trien-2-yl]-3,4,6-trimethyl-2H-pyran;1-ethyl-1-fluorocyclohexane (PubChem CID 144710169) has the molecular formula C34H49FOS and a molecular weight of 524.83 g/mol. Its IUPAC name is 5-[(3Z,6E)-4,8-dimethyl-6-(3-methylsulfanylphenyl)nona-1,3,6-trien-2-yl]-3,4,6-trimethyl-2H-pyran;1-ethyl-1-fluorocyclohexane.

Molecular Properties

Compound Name5-[(3Z,6E)-4,8-dimethyl-6-(3-methylsulfanylphenyl)nona-1,3,6-trien-2-yl]-3,4,6-trimethyl-2H-pyran;1-ethyl-1-fluorocyclohexane
PubChem CID144710169
Molecular FormulaC34H49FOS
Molecular Weight524.83 g/mol
Exact Mass524.35
IUPAC Name5-[(3Z,6E)-4,8-dimethyl-6-(3-methylsulfanylphenyl)nona-1,3,6-trien-2-yl]-3,4,6-trimethyl-2H-pyran;1-ethyl-1-fluorocyclohexane
SMILESC=C(/C=C(/C)C/C(=C\C(C)C)c1cccc(SC)c1)C1=C(C)OCC(C)=C1C.CCC1(F)CCCCC1
InChIInChI=1S/C26H34OS.C8H15F/c1-17(2)12-24(23-10-9-11-25(15-23)28-8)14-18(3)13-19(4)26-21(6)20(5)16-27-22(26)7;1-2-8(9)6-4-3-5-7-8/h9-13,15,17H,4,14,16H2,1-3,5-8H3;2-7H2,1H3/b18-13-,24-12+;
InChIKeyKDRBNKDCALHPHF-FKLWHOHDSA-N
XLogP11.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.83
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3Z,6E)-4,8-dimethyl-6-(3-methylsulfanylphenyl)nona-1,3,6-trien-2-yl]-3,4,6-trimethyl-2H-pyran;1-ethyl-1-fluorocyclohexane?
The IUPAC name of 5-[(3Z,6E)-4,8-dimethyl-6-(3-methylsulfanylphenyl)nona-1,3,6-trien-2-yl]-3,4,6-trimethyl-2H-pyran;1-ethyl-1-fluorocyclohexane (CID 144710169) is 5-[(3Z,6E)-4,8-dimethyl-6-(3-methylsulfanylphenyl)nona-1,3,6-trien-2-yl]-3,4,6-trimethyl-2H-pyran;1-ethyl-1-fluorocyclohexane.
What is the SMILES notation for 5-[(3Z,6E)-4,8-dimethyl-6-(3-methylsulfanylphenyl)nona-1,3,6-trien-2-yl]-3,4,6-trimethyl-2H-pyran;1-ethyl-1-fluorocyclohexane?
The canonical SMILES for 5-[(3Z,6E)-4,8-dimethyl-6-(3-methylsulfanylphenyl)nona-1,3,6-trien-2-yl]-3,4,6-trimethyl-2H-pyran;1-ethyl-1-fluorocyclohexane is C=C(/C=C(/C)C/C(=C\C(C)C)c1cccc(SC)c1)C1=C(C)OCC(C)=C1C.CCC1(F)CCCCC1.
What is the InChIKey of 5-[(3Z,6E)-4,8-dimethyl-6-(3-methylsulfanylphenyl)nona-1,3,6-trien-2-yl]-3,4,6-trimethyl-2H-pyran;1-ethyl-1-fluorocyclohexane?
The InChIKey is KDRBNKDCALHPHF-FKLWHOHDSA-N. The full InChI is InChI=1S/C26H34OS.C8H15F/c1-17(2)12-24(23-10-9-11-25(15-23)28-8)14-18(3)13-19(4)26-21(6)20(5)16-27-22(26)7;1-2-8(9)6-4-3-5-7-8/h9-13,15,17H,4,14,16H2,1-3,5-8H3;2-7H2,1H3/b18-13-,24-12+;.
What are the key properties of 5-[(3Z,6E)-4,8-dimethyl-6-(3-methylsulfanylphenyl)nona-1,3,6-trien-2-yl]-3,4,6-trimethyl-2H-pyran;1-ethyl-1-fluorocyclohexane?
5-[(3Z,6E)-4,8-dimethyl-6-(3-methylsulfanylphenyl)nona-1,3,6-trien-2-yl]-3,4,6-trimethyl-2H-pyran;1-ethyl-1-fluorocyclohexane has a molecular weight of 524.83 g/mol, XLogP of 11.05, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3Z,6E)-4,8-dimethyl-6-(3-methylsulfanylphenyl)nona-1,3,6-trien-2-yl]-3,4,6-trimethyl-2H-pyran;1-ethyl-1-fluorocyclohexane is sourced from PubChem (CID 144710169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).