6-(2,2-diethoxyethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one

C21H22O3 — CID 21409389

IUPAC6-(2,2-diethoxyethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one
SMILESCCOC(Cc1ccc2c(=O)c3ccccc3ccc2c1)OCC
InChIInChI=1S/C21H22O3/c1-3-23-20(24-4-2)14-15-9-12-19-17(13-15)11-10-16-7-5-6-8-18(16)21(19)22/h5-13,20H,3-4,14H2,1-2H3
InChIKeyFPJDHTKJPPOCHD-UHFFFAOYSA-N
MW322.40 g/mol
LogP4.29
Rot. Bonds6

About 6-(2,2-diethoxyethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one

6-(2,2-diethoxyethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one (PubChem CID 21409389) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is 6-(2,2-diethoxyethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one.

Molecular Properties

Compound Name6-(2,2-diethoxyethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one
PubChem CID21409389
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name6-(2,2-diethoxyethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one
SMILESCCOC(Cc1ccc2c(=O)c3ccccc3ccc2c1)OCC
InChIInChI=1S/C21H22O3/c1-3-23-20(24-4-2)14-15-9-12-19-17(13-15)11-10-16-7-5-6-8-18(16)21(19)22/h5-13,20H,3-4,14H2,1-2H3
InChIKeyFPJDHTKJPPOCHD-UHFFFAOYSA-N
XLogP4.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2-diethoxyethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one?
The IUPAC name of 6-(2,2-diethoxyethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one (CID 21409389) is 6-(2,2-diethoxyethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one.
What is the SMILES notation for 6-(2,2-diethoxyethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one?
The canonical SMILES for 6-(2,2-diethoxyethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one is CCOC(Cc1ccc2c(=O)c3ccccc3ccc2c1)OCC.
What is the InChIKey of 6-(2,2-diethoxyethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one?
The InChIKey is FPJDHTKJPPOCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c1-3-23-20(24-4-2)14-15-9-12-19-17(13-15)11-10-16-7-5-6-8-18(16)21(19)22/h5-13,20H,3-4,14H2,1-2H3.
What are the key properties of 6-(2,2-diethoxyethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one?
6-(2,2-diethoxyethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one has a molecular weight of 322.40 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-diethoxyethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one is sourced from PubChem (CID 21409389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).