2,5,5-trimethyl-1-[(4Z,6Z)-6-methyl-2-pentan-3-ylideneocta-4,6-dienyl]sulfanylcyclohexa-1,3-diene

C23H36S — CID 89228008

IUPAC2,5,5-trimethyl-1-[(4Z,6Z)-6-methyl-2-pentan-3-ylideneocta-4,6-dienyl]sulfanylcyclohexa-1,3-diene
SMILESC/C=C(C)\C=C/CC(CSC1=C(C)C=CC(C)(C)C1)=C(CC)CC
InChIInChI=1S/C23H36S/c1-8-18(4)12-11-13-21(20(9-2)10-3)17-24-22-16-23(6,7)15-14-19(22)5/h8,11-12,14-15H,9-10,13,16-17H2,1-7H3/b12-11-,18-8-
InChIKeyCTCQBTFWFDLUGA-GKWUETDPSA-N
MW344.61 g/mol
LogP8.01
Rot. Bonds8

About 2,5,5-trimethyl-1-[(4Z,6Z)-6-methyl-2-pentan-3-ylideneocta-4,6-dienyl]sulfanylcyclohexa-1,3-diene

2,5,5-trimethyl-1-[(4Z,6Z)-6-methyl-2-pentan-3-ylideneocta-4,6-dienyl]sulfanylcyclohexa-1,3-diene (PubChem CID 89228008) has the molecular formula C23H36S and a molecular weight of 344.61 g/mol. Its IUPAC name is 2,5,5-trimethyl-1-[(4Z,6Z)-6-methyl-2-pentan-3-ylideneocta-4,6-dienyl]sulfanylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2,5,5-trimethyl-1-[(4Z,6Z)-6-methyl-2-pentan-3-ylideneocta-4,6-dienyl]sulfanylcyclohexa-1,3-diene
PubChem CID89228008
Molecular FormulaC23H36S
Molecular Weight344.61 g/mol
Exact Mass344.25
IUPAC Name2,5,5-trimethyl-1-[(4Z,6Z)-6-methyl-2-pentan-3-ylideneocta-4,6-dienyl]sulfanylcyclohexa-1,3-diene
SMILESC/C=C(C)\C=C/CC(CSC1=C(C)C=CC(C)(C)C1)=C(CC)CC
InChIInChI=1S/C23H36S/c1-8-18(4)12-11-13-21(20(9-2)10-3)17-24-22-16-23(6,7)15-14-19(22)5/h8,11-12,14-15H,9-10,13,16-17H2,1-7H3/b12-11-,18-8-
InChIKeyCTCQBTFWFDLUGA-GKWUETDPSA-N
XLogP8.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.61
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5,5-trimethyl-1-[(4Z,6Z)-6-methyl-2-pentan-3-ylideneocta-4,6-dienyl]sulfanylcyclohexa-1,3-diene?
The IUPAC name of 2,5,5-trimethyl-1-[(4Z,6Z)-6-methyl-2-pentan-3-ylideneocta-4,6-dienyl]sulfanylcyclohexa-1,3-diene (CID 89228008) is 2,5,5-trimethyl-1-[(4Z,6Z)-6-methyl-2-pentan-3-ylideneocta-4,6-dienyl]sulfanylcyclohexa-1,3-diene.
What is the SMILES notation for 2,5,5-trimethyl-1-[(4Z,6Z)-6-methyl-2-pentan-3-ylideneocta-4,6-dienyl]sulfanylcyclohexa-1,3-diene?
The canonical SMILES for 2,5,5-trimethyl-1-[(4Z,6Z)-6-methyl-2-pentan-3-ylideneocta-4,6-dienyl]sulfanylcyclohexa-1,3-diene is C/C=C(C)\C=C/CC(CSC1=C(C)C=CC(C)(C)C1)=C(CC)CC.
What is the InChIKey of 2,5,5-trimethyl-1-[(4Z,6Z)-6-methyl-2-pentan-3-ylideneocta-4,6-dienyl]sulfanylcyclohexa-1,3-diene?
The InChIKey is CTCQBTFWFDLUGA-GKWUETDPSA-N. The full InChI is InChI=1S/C23H36S/c1-8-18(4)12-11-13-21(20(9-2)10-3)17-24-22-16-23(6,7)15-14-19(22)5/h8,11-12,14-15H,9-10,13,16-17H2,1-7H3/b12-11-,18-8-.
What are the key properties of 2,5,5-trimethyl-1-[(4Z,6Z)-6-methyl-2-pentan-3-ylideneocta-4,6-dienyl]sulfanylcyclohexa-1,3-diene?
2,5,5-trimethyl-1-[(4Z,6Z)-6-methyl-2-pentan-3-ylideneocta-4,6-dienyl]sulfanylcyclohexa-1,3-diene has a molecular weight of 344.61 g/mol, XLogP of 8.01, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethyl-1-[(4Z,6Z)-6-methyl-2-pentan-3-ylideneocta-4,6-dienyl]sulfanylcyclohexa-1,3-diene is sourced from PubChem (CID 89228008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).