3-(9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenyl)propyl 4-formylbenzoate

C38H28O3 — CID 102468313

About 3-(9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenyl)propyl 4-formylbenzoate

3-(9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenyl)propyl 4-formylbenzoate (PubChem CID 102468313) has the molecular formula C38H28O3 and a molecular weight of 532.64 g/mol. Its IUPAC name is 3-(9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenyl)propyl 4-formylbenzoate.

Molecular Properties

• Compound Name: 3-(9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenyl)propyl 4-formylbenzoate
• PubChem CID: 102468313
• Molecular Formula: C38H28O3
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.20
• IUPAC Name: 3-(9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenyl)propyl 4-formylbenzoate
• SMILES: O=Cc1ccc(C(=O)OCCCC2c3ccccc3-c3c4c(c5c(c32)-c2ccccc2C5)-c2ccccc2C4)cc1
• InChI: InChI=1S/C38H28O3/c39-22-23-15-17-24(18-16-23)38(40)41-19-7-14-31-29-12-5-6-13-30(29)36-33-20-25-8-1-3-10-27(25)34(33)32-21-26-9-2-4-11-28(26)35(32)37(31)36/h1-6,8-13,15-18,22,31H,7,14,19-21H2
• InChIKey: AWNXETSCNGPROG-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenyl)propyl 4-formylbenzoate?

The IUPAC name of 3-(9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenyl)propyl 4-formylbenzoate (CID 102468313) is 3-(9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenyl)propyl 4-formylbenzoate.

What is the SMILES notation for 3-(9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenyl)propyl 4-formylbenzoate?

The canonical SMILES for 3-(9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenyl)propyl 4-formylbenzoate is O=Cc1ccc(C(=O)OCCCC2c3ccccc3-c3c4c(c5c(c32)-c2ccccc2C5)-c2ccccc2C4)cc1.

What is the InChIKey of 3-(9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenyl)propyl 4-formylbenzoate?

The InChIKey is AWNXETSCNGPROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28O3/c39-22-23-15-17-24(18-16-23)38(40)41-19-7-14-31-29-12-5-6-13-30(29)36-33-20-25-8-1-3-10-27(25)34(33)32-21-26-9-2-4-11-28(26)35(32)37(31)36/h1-6,8-13,15-18,22,31H,7,14,19-21H2.

What are the key properties of 3-(9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenyl)propyl 4-formylbenzoate?

3-(9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenyl)propyl 4-formylbenzoate has a molecular weight of 532.64 g/mol, XLogP of 8.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenyl)propyl 4-formylbenzoate is sourced from PubChem (CID 102468313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).