ethyl 2-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)acetate

C19H18O2 — CID 12507120

IUPACethyl 2-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)acetate
SMILESCCOC(=O)CC12CC(c3ccccc31)c1ccccc12
InChIInChI=1S/C19H18O2/c1-2-21-18(20)12-19-11-15(13-7-3-5-9-16(13)19)14-8-4-6-10-17(14)19/h3-10,15H,2,11-12H2,1H3
InChIKeyKXTIBXNAPDIXQE-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.77
Rot. Bonds3

About ethyl 2-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)acetate

ethyl 2-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)acetate (PubChem CID 12507120) has the molecular formula C19H18O2 and a molecular weight of 278.35 g/mol. Its IUPAC name is ethyl 2-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)acetate
PubChem CID12507120
Molecular FormulaC19H18O2
Molecular Weight278.35 g/mol
Exact Mass278.13
IUPAC Nameethyl 2-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)acetate
SMILESCCOC(=O)CC12CC(c3ccccc31)c1ccccc12
InChIInChI=1S/C19H18O2/c1-2-21-18(20)12-19-11-15(13-7-3-5-9-16(13)19)14-8-4-6-10-17(14)19/h3-10,15H,2,11-12H2,1H3
InChIKeyKXTIBXNAPDIXQE-UHFFFAOYSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)acetate?
The IUPAC name of ethyl 2-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)acetate (CID 12507120) is ethyl 2-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)acetate.
What is the SMILES notation for ethyl 2-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)acetate?
The canonical SMILES for ethyl 2-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)acetate is CCOC(=O)CC12CC(c3ccccc31)c1ccccc12.
What is the InChIKey of ethyl 2-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)acetate?
The InChIKey is KXTIBXNAPDIXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O2/c1-2-21-18(20)12-19-11-15(13-7-3-5-9-16(13)19)14-8-4-6-10-17(14)19/h3-10,15H,2,11-12H2,1H3.
What are the key properties of ethyl 2-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)acetate?
ethyl 2-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)acetate has a molecular weight of 278.35 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)acetate is sourced from PubChem (CID 12507120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).