2-[9-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfanyl-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene

C40H58S — CID 54046628

IUPAC2-[9-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfanyl-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCSCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C40H58S/c1-31(21-23-37-35(5)19-13-27-39(37,7)8)15-11-17-33(3)25-29-41-30-26-34(4)18-12-16-32(2)22-24-38-36(6)20-14-28-40(38,9)10/h11-12,15-18,21-26H,13-14,19-20,27-30H2,1-10H3
InChIKeyLQAJLHMHLYHCEG-UHFFFAOYSA-N
MW570.97 g/mol
LogP12.78
Rot. Bonds12

About 2-[9-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfanyl-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene

2-[9-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfanyl-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene (PubChem CID 54046628) has the molecular formula C40H58S and a molecular weight of 570.97 g/mol. Its IUPAC name is 2-[9-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfanyl-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-[9-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfanyl-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
PubChem CID54046628
Molecular FormulaC40H58S
Molecular Weight570.97 g/mol
Exact Mass570.43
IUPAC Name2-[9-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfanyl-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCSCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C40H58S/c1-31(21-23-37-35(5)19-13-27-39(37,7)8)15-11-17-33(3)25-29-41-30-26-34(4)18-12-16-32(2)22-24-38-36(6)20-14-28-40(38,9)10/h11-12,15-18,21-26H,13-14,19-20,27-30H2,1-10H3
InChIKeyLQAJLHMHLYHCEG-UHFFFAOYSA-N
XLogP12.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.97
LogP ≤ 512.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[9-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfanyl-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-[9-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfanyl-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene (CID 54046628) is 2-[9-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfanyl-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-[9-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfanyl-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-[9-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfanyl-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene is CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCSCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C.
What is the InChIKey of 2-[9-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfanyl-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
The InChIKey is LQAJLHMHLYHCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58S/c1-31(21-23-37-35(5)19-13-27-39(37,7)8)15-11-17-33(3)25-29-41-30-26-34(4)18-12-16-32(2)22-24-38-36(6)20-14-28-40(38,9)10/h11-12,15-18,21-26H,13-14,19-20,27-30H2,1-10H3.
What are the key properties of 2-[9-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfanyl-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
2-[9-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfanyl-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene has a molecular weight of 570.97 g/mol, XLogP of 12.78, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfanyl-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 54046628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).