7-hexyl-7-pentyl-10-prop-1-en-2-yl-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde

C23H32OS3 — CID 123840640

IUPAC7-hexyl-7-pentyl-10-prop-1-en-2-yl-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde
SMILESC=C(C)c1cc2c(s1)-c1sc(C=O)cc1S2(CCCCC)CCCCCC
InChIInChI=1S/C23H32OS3/c1-5-7-9-11-13-27(12-10-8-6-2)20-14-18(16-24)25-22(20)23-21(27)15-19(26-23)17(3)4/h14-16H,3,5-13H2,1-2,4H3
InChIKeyIKBZDTDSGGXRKT-UHFFFAOYSA-N
MW420.71 g/mol
LogP8.63
Rot. Bonds11

About 7-hexyl-7-pentyl-10-prop-1-en-2-yl-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde

7-hexyl-7-pentyl-10-prop-1-en-2-yl-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde (PubChem CID 123840640) has the molecular formula C23H32OS3 and a molecular weight of 420.71 g/mol. Its IUPAC name is 7-hexyl-7-pentyl-10-prop-1-en-2-yl-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde.

Molecular Properties

Compound Name7-hexyl-7-pentyl-10-prop-1-en-2-yl-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde
PubChem CID123840640
Molecular FormulaC23H32OS3
Molecular Weight420.71 g/mol
Exact Mass420.16
IUPAC Name7-hexyl-7-pentyl-10-prop-1-en-2-yl-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde
SMILESC=C(C)c1cc2c(s1)-c1sc(C=O)cc1S2(CCCCC)CCCCCC
InChIInChI=1S/C23H32OS3/c1-5-7-9-11-13-27(12-10-8-6-2)20-14-18(16-24)25-22(20)23-21(27)15-19(26-23)17(3)4/h14-16H,3,5-13H2,1-2,4H3
InChIKeyIKBZDTDSGGXRKT-UHFFFAOYSA-N
XLogP8.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.71
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-hexyl-7-pentyl-10-prop-1-en-2-yl-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde?
The IUPAC name of 7-hexyl-7-pentyl-10-prop-1-en-2-yl-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde (CID 123840640) is 7-hexyl-7-pentyl-10-prop-1-en-2-yl-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde.
What is the SMILES notation for 7-hexyl-7-pentyl-10-prop-1-en-2-yl-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde?
The canonical SMILES for 7-hexyl-7-pentyl-10-prop-1-en-2-yl-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde is C=C(C)c1cc2c(s1)-c1sc(C=O)cc1S2(CCCCC)CCCCCC.
What is the InChIKey of 7-hexyl-7-pentyl-10-prop-1-en-2-yl-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde?
The InChIKey is IKBZDTDSGGXRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32OS3/c1-5-7-9-11-13-27(12-10-8-6-2)20-14-18(16-24)25-22(20)23-21(27)15-19(26-23)17(3)4/h14-16H,3,5-13H2,1-2,4H3.
What are the key properties of 7-hexyl-7-pentyl-10-prop-1-en-2-yl-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde?
7-hexyl-7-pentyl-10-prop-1-en-2-yl-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde has a molecular weight of 420.71 g/mol, XLogP of 8.63, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexyl-7-pentyl-10-prop-1-en-2-yl-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde is sourced from PubChem (CID 123840640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).