(1S)-3-[(Z)-6-[dimethyl-[(E)-2-methylbut-1-enyl]-λ4-sulfanyl]-4-methylhex-5-enyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde

C23H42OS — CID 167062629

About (1S)-3-[(Z)-6-[dimethyl-[(E)-2-methylbut-1-enyl]-λ4-sulfanyl]-4-methylhex-5-enyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde

(1S)-3-[(Z)-6-[dimethyl-[(E)-2-methylbut-1-enyl]-λ4-sulfanyl]-4-methylhex-5-enyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde (PubChem CID 167062629) has the molecular formula C23H42OS and a molecular weight of 366.66 g/mol. Its IUPAC name is (1S)-3-[(Z)-6-[dimethyl-[(E)-2-methylbut-1-enyl]-λ4-sulfanyl]-4-methylhex-5-enyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde.

Molecular Properties

• Compound Name: (1S)-3-[(Z)-6-[dimethyl-[(E)-2-methylbut-1-enyl]-λ4-sulfanyl]-4-methylhex-5-enyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde
• PubChem CID: 167062629
• Molecular Formula: C23H42OS
• Molecular Weight: 366.66 g/mol
• Exact Mass: 366.30
• IUPAC Name: (1S)-3-[(Z)-6-[dimethyl-[(E)-2-methylbut-1-enyl]-λ4-sulfanyl]-4-methylhex-5-enyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde
• SMILES: CC/C(C)=C/S(C)(C)/C=C\C(C)CCCC1CC[C@](C)(C=O)C1(C)C
• InChI: InChI=1S/C23H42OS/c1-9-19(2)17-25(7,8)16-14-20(3)11-10-12-21-13-15-23(6,18-24)22(21,4)5/h14,16-18,20-21H,9-13,15H2,1-8H3/b16-14-,19-17+/t20?,21?,23-/m1/s1
• InChIKey: RXKOJDMCPQYYBL-XSPNHYMXSA-N
• XLogP: 7.33
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.66
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-3-[(Z)-6-[dimethyl-[(E)-2-methylbut-1-enyl]-λ4-sulfanyl]-4-methylhex-5-enyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde?

The IUPAC name of (1S)-3-[(Z)-6-[dimethyl-[(E)-2-methylbut-1-enyl]-λ4-sulfanyl]-4-methylhex-5-enyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde (CID 167062629) is (1S)-3-[(Z)-6-[dimethyl-[(E)-2-methylbut-1-enyl]-λ4-sulfanyl]-4-methylhex-5-enyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde.

What is the SMILES notation for (1S)-3-[(Z)-6-[dimethyl-[(E)-2-methylbut-1-enyl]-λ4-sulfanyl]-4-methylhex-5-enyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde?

The canonical SMILES for (1S)-3-[(Z)-6-[dimethyl-[(E)-2-methylbut-1-enyl]-λ4-sulfanyl]-4-methylhex-5-enyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde is CC/C(C)=C/S(C)(C)/C=C\C(C)CCCC1CC[C@](C)(C=O)C1(C)C.

What is the InChIKey of (1S)-3-[(Z)-6-[dimethyl-[(E)-2-methylbut-1-enyl]-λ4-sulfanyl]-4-methylhex-5-enyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde?

The InChIKey is RXKOJDMCPQYYBL-XSPNHYMXSA-N. The full InChI is InChI=1S/C23H42OS/c1-9-19(2)17-25(7,8)16-14-20(3)11-10-12-21-13-15-23(6,18-24)22(21,4)5/h14,16-18,20-21H,9-13,15H2,1-8H3/b16-14-,19-17+/t20?,21?,23-/m1/s1.

What are the key properties of (1S)-3-[(Z)-6-[dimethyl-[(E)-2-methylbut-1-enyl]-λ4-sulfanyl]-4-methylhex-5-enyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde?

(1S)-3-[(Z)-6-[dimethyl-[(E)-2-methylbut-1-enyl]-λ4-sulfanyl]-4-methylhex-5-enyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde has a molecular weight of 366.66 g/mol, XLogP of 7.33, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-3-[(Z)-6-[dimethyl-[(E)-2-methylbut-1-enyl]-λ4-sulfanyl]-4-methylhex-5-enyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde is sourced from PubChem (CID 167062629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).