prop-1-yne;3-[4-[[13-(thian-4-ylmethoxy)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]propanoic acid

C34H38O4S — CID 144692302

About prop-1-yne;3-[4-[[13-(thian-4-ylmethoxy)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]propanoic acid

prop-1-yne;3-[4-[[13-(thian-4-ylmethoxy)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]propanoic acid (PubChem CID 144692302) has the molecular formula C34H38O4S and a molecular weight of 542.74 g/mol. Its IUPAC name is prop-1-yne;3-[4-[[13-(thian-4-ylmethoxy)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: prop-1-yne;3-[4-[[13-(thian-4-ylmethoxy)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]propanoic acid
• PubChem CID: 144692302
• Molecular Formula: C34H38O4S
• Molecular Weight: 542.74 g/mol
• Exact Mass: 542.25
• IUPAC Name: prop-1-yne;3-[4-[[13-(thian-4-ylmethoxy)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]propanoic acid
• SMILES: C#CC.O=C(O)CCc1ccc(OCc2ccc3c(c2)-c2ccc(OCC4CCSCC4)cc2CCC3)cc1
• InChI: InChI=1S/C31H34O4S.C3H4/c32-31(33)13-7-22-5-9-27(10-6-22)34-21-24-4-8-25-2-1-3-26-19-28(11-12-29(26)30(25)18-24)35-20-23-14-16-36-17-15-23;1-3-2/h4-6,8-12,18-19,23H,1-3,7,13-17,20-21H2,(H,32,33);1H,2H3
• InChIKey: NHEYQOKXGPXBGG-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.74
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-1-yne;3-[4-[[13-(thian-4-ylmethoxy)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]propanoic acid?

The IUPAC name of prop-1-yne;3-[4-[[13-(thian-4-ylmethoxy)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]propanoic acid (CID 144692302) is prop-1-yne;3-[4-[[13-(thian-4-ylmethoxy)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for prop-1-yne;3-[4-[[13-(thian-4-ylmethoxy)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]propanoic acid?

The canonical SMILES for prop-1-yne;3-[4-[[13-(thian-4-ylmethoxy)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]propanoic acid is C#CC.O=C(O)CCc1ccc(OCc2ccc3c(c2)-c2ccc(OCC4CCSCC4)cc2CCC3)cc1.

What is the InChIKey of prop-1-yne;3-[4-[[13-(thian-4-ylmethoxy)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]propanoic acid?

The InChIKey is NHEYQOKXGPXBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O4S.C3H4/c32-31(33)13-7-22-5-9-27(10-6-22)34-21-24-4-8-25-2-1-3-26-19-28(11-12-29(26)30(25)18-24)35-20-23-14-16-36-17-15-23;1-3-2/h4-6,8-12,18-19,23H,1-3,7,13-17,20-21H2,(H,32,33);1H,2H3.

What are the key properties of prop-1-yne;3-[4-[[13-(thian-4-ylmethoxy)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]propanoic acid?

prop-1-yne;3-[4-[[13-(thian-4-ylmethoxy)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]propanoic acid has a molecular weight of 542.74 g/mol, XLogP of 7.60, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for prop-1-yne;3-[4-[[13-(thian-4-ylmethoxy)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 144692302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).