4-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)but-3-enoic acid

C19H16O2 — CID 54474651

IUPAC4-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)but-3-enoic acid
SMILESO=C(O)CC=CC12CC(c3ccccc31)c1ccccc12
InChIInChI=1S/C19H16O2/c20-18(21)10-5-11-19-12-15(13-6-1-3-8-16(13)19)14-7-2-4-9-17(14)19/h1-9,11,15H,10,12H2,(H,20,21)
InChIKeyXKRRWQGCKIRVMW-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.85
Rot. Bonds3

About 4-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)but-3-enoic acid

4-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)but-3-enoic acid (PubChem CID 54474651) has the molecular formula C19H16O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)but-3-enoic acid.

Molecular Properties

Compound Name4-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)but-3-enoic acid
PubChem CID54474651
Molecular FormulaC19H16O2
Molecular Weight276.34 g/mol
Exact Mass276.12
IUPAC Name4-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)but-3-enoic acid
SMILESO=C(O)CC=CC12CC(c3ccccc31)c1ccccc12
InChIInChI=1S/C19H16O2/c20-18(21)10-5-11-19-12-15(13-6-1-3-8-16(13)19)14-7-2-4-9-17(14)19/h1-9,11,15H,10,12H2,(H,20,21)
InChIKeyXKRRWQGCKIRVMW-UHFFFAOYSA-N
XLogP3.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)but-3-enoic acid?
The IUPAC name of 4-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)but-3-enoic acid (CID 54474651) is 4-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)but-3-enoic acid.
What is the SMILES notation for 4-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)but-3-enoic acid?
The canonical SMILES for 4-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)but-3-enoic acid is O=C(O)CC=CC12CC(c3ccccc31)c1ccccc12.
What is the InChIKey of 4-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)but-3-enoic acid?
The InChIKey is XKRRWQGCKIRVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O2/c20-18(21)10-5-11-19-12-15(13-6-1-3-8-16(13)19)14-7-2-4-9-17(14)19/h1-9,11,15H,10,12H2,(H,20,21).
What are the key properties of 4-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)but-3-enoic acid?
4-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)but-3-enoic acid has a molecular weight of 276.34 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)but-3-enoic acid is sourced from PubChem (CID 54474651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).