1,3,3-trimethyl-2-[(1E,3E,5E,7E)-3,5,7-trimethyl-9-[(2E,4E,6E,8E)-3,5,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfanylnona-1,3,5,7-tetraenyl]cyclohexene

C42H62S — CID 21348934

IUPAC1,3,3-trimethyl-2-[(1E,3E,5E,7E)-3,5,7-trimethyl-9-[(2E,4E,6E,8E)-3,5,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfanylnona-1,3,5,7-tetraenyl]cyclohexene
SMILESCC1=C(/C=C/C(C)=C/C(C)=C/C(C)=C/CSC/C=C(C)/C=C(C)/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1
InChIInChI=1S/C42H62S/c1-31(17-19-39-37(7)15-13-23-41(39,9)10)27-35(5)29-33(3)21-25-43-26-22-34(4)30-36(6)28-32(2)18-20-40-38(8)16-14-24-42(40,11)12/h17-22,27-30H,13-16,23-26H2,1-12H3/b19-17+,20-18+,31-27+,32-28+,33-21+,34-22+,35-29+,36-30+
InChIKeyDVPSDQNQVSBBFO-AJNRFWDTSA-N
MW599.03 g/mol
LogP13.56
Rot. Bonds12

About 1,3,3-trimethyl-2-[(1E,3E,5E,7E)-3,5,7-trimethyl-9-[(2E,4E,6E,8E)-3,5,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfanylnona-1,3,5,7-tetraenyl]cyclohexene

1,3,3-trimethyl-2-[(1E,3E,5E,7E)-3,5,7-trimethyl-9-[(2E,4E,6E,8E)-3,5,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfanylnona-1,3,5,7-tetraenyl]cyclohexene (PubChem CID 21348934) has the molecular formula C42H62S and a molecular weight of 599.03 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[(1E,3E,5E,7E)-3,5,7-trimethyl-9-[(2E,4E,6E,8E)-3,5,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfanylnona-1,3,5,7-tetraenyl]cyclohexene.

Molecular Properties

Compound Name1,3,3-trimethyl-2-[(1E,3E,5E,7E)-3,5,7-trimethyl-9-[(2E,4E,6E,8E)-3,5,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfanylnona-1,3,5,7-tetraenyl]cyclohexene
PubChem CID21348934
Molecular FormulaC42H62S
Molecular Weight599.03 g/mol
Exact Mass598.46
IUPAC Name1,3,3-trimethyl-2-[(1E,3E,5E,7E)-3,5,7-trimethyl-9-[(2E,4E,6E,8E)-3,5,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfanylnona-1,3,5,7-tetraenyl]cyclohexene
SMILESCC1=C(/C=C/C(C)=C/C(C)=C/C(C)=C/CSC/C=C(C)/C=C(C)/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1
InChIInChI=1S/C42H62S/c1-31(17-19-39-37(7)15-13-23-41(39,9)10)27-35(5)29-33(3)21-25-43-26-22-34(4)30-36(6)28-32(2)18-20-40-38(8)16-14-24-42(40,11)12/h17-22,27-30H,13-16,23-26H2,1-12H3/b19-17+,20-18+,31-27+,32-28+,33-21+,34-22+,35-29+,36-30+
InChIKeyDVPSDQNQVSBBFO-AJNRFWDTSA-N
XLogP13.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.03
LogP ≤ 513.56
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'}

Analyze 1,3,3-trimethyl-2-[(1E,3E,5E,7E)-3,5,7-trimethyl-9-[(2E,4E,6E,8E)-3,5,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfanylnona-1,3,5,7-tetraenyl]cyclohexene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-[(1E,3E,5E,7E)-3,5,7-trimethyl-9-[(2E,4E,6E,8E)-3,5,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfanylnona-1,3,5,7-tetraenyl]cyclohexene?
The IUPAC name of 1,3,3-trimethyl-2-[(1E,3E,5E,7E)-3,5,7-trimethyl-9-[(2E,4E,6E,8E)-3,5,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfanylnona-1,3,5,7-tetraenyl]cyclohexene (CID 21348934) is 1,3,3-trimethyl-2-[(1E,3E,5E,7E)-3,5,7-trimethyl-9-[(2E,4E,6E,8E)-3,5,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfanylnona-1,3,5,7-tetraenyl]cyclohexene.
What is the SMILES notation for 1,3,3-trimethyl-2-[(1E,3E,5E,7E)-3,5,7-trimethyl-9-[(2E,4E,6E,8E)-3,5,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfanylnona-1,3,5,7-tetraenyl]cyclohexene?
The canonical SMILES for 1,3,3-trimethyl-2-[(1E,3E,5E,7E)-3,5,7-trimethyl-9-[(2E,4E,6E,8E)-3,5,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfanylnona-1,3,5,7-tetraenyl]cyclohexene is CC1=C(/C=C/C(C)=C/C(C)=C/C(C)=C/CSC/C=C(C)/C=C(C)/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1.
What is the InChIKey of 1,3,3-trimethyl-2-[(1E,3E,5E,7E)-3,5,7-trimethyl-9-[(2E,4E,6E,8E)-3,5,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfanylnona-1,3,5,7-tetraenyl]cyclohexene?
The InChIKey is DVPSDQNQVSBBFO-AJNRFWDTSA-N. The full InChI is InChI=1S/C42H62S/c1-31(17-19-39-37(7)15-13-23-41(39,9)10)27-35(5)29-33(3)21-25-43-26-22-34(4)30-36(6)28-32(2)18-20-40-38(8)16-14-24-42(40,11)12/h17-22,27-30H,13-16,23-26H2,1-12H3/b19-17+,20-18+,31-27+,32-28+,33-21+,34-22+,35-29+,36-30+.
What are the key properties of 1,3,3-trimethyl-2-[(1E,3E,5E,7E)-3,5,7-trimethyl-9-[(2E,4E,6E,8E)-3,5,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfanylnona-1,3,5,7-tetraenyl]cyclohexene?
1,3,3-trimethyl-2-[(1E,3E,5E,7E)-3,5,7-trimethyl-9-[(2E,4E,6E,8E)-3,5,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfanylnona-1,3,5,7-tetraenyl]cyclohexene has a molecular weight of 599.03 g/mol, XLogP of 13.56, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-2-[(1E,3E,5E,7E)-3,5,7-trimethyl-9-[(2E,4E,6E,8E)-3,5,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfanylnona-1,3,5,7-tetraenyl]cyclohexene is sourced from PubChem (CID 21348934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).