3-(5-hydroxynonan-5-yl)-5-(2-methylprop-2-enoxy)bicyclo[4.2.0]octa-1(6),2,4-trien-7-one

C21H30O3 — CID 102312262

IUPAC3-(5-hydroxynonan-5-yl)-5-(2-methylprop-2-enoxy)bicyclo[4.2.0]octa-1(6),2,4-trien-7-one
SMILESC=C(C)COc1cc(C(O)(CCCC)CCCC)cc2c1C(=O)C2
InChIInChI=1S/C21H30O3/c1-5-7-9-21(23,10-8-6-2)17-11-16-12-18(22)20(16)19(13-17)24-14-15(3)4/h11,13,23H,3,5-10,12,14H2,1-2,4H3
InChIKeyRBAGQRHTMRSJCN-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.95
Rot. Bonds10

About 3-(5-hydroxynonan-5-yl)-5-(2-methylprop-2-enoxy)bicyclo[4.2.0]octa-1(6),2,4-trien-7-one

3-(5-hydroxynonan-5-yl)-5-(2-methylprop-2-enoxy)bicyclo[4.2.0]octa-1(6),2,4-trien-7-one (PubChem CID 102312262) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is 3-(5-hydroxynonan-5-yl)-5-(2-methylprop-2-enoxy)bicyclo[4.2.0]octa-1(6),2,4-trien-7-one.

Molecular Properties

Compound Name3-(5-hydroxynonan-5-yl)-5-(2-methylprop-2-enoxy)bicyclo[4.2.0]octa-1(6),2,4-trien-7-one
PubChem CID102312262
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name3-(5-hydroxynonan-5-yl)-5-(2-methylprop-2-enoxy)bicyclo[4.2.0]octa-1(6),2,4-trien-7-one
SMILESC=C(C)COc1cc(C(O)(CCCC)CCCC)cc2c1C(=O)C2
InChIInChI=1S/C21H30O3/c1-5-7-9-21(23,10-8-6-2)17-11-16-12-18(22)20(16)19(13-17)24-14-15(3)4/h11,13,23H,3,5-10,12,14H2,1-2,4H3
InChIKeyRBAGQRHTMRSJCN-UHFFFAOYSA-N
XLogP4.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(5-hydroxynonan-5-yl)-5-(2-methylprop-2-enoxy)bicyclo[4.2.0]octa-1(6),2,4-trien-7-one?
The IUPAC name of 3-(5-hydroxynonan-5-yl)-5-(2-methylprop-2-enoxy)bicyclo[4.2.0]octa-1(6),2,4-trien-7-one (CID 102312262) is 3-(5-hydroxynonan-5-yl)-5-(2-methylprop-2-enoxy)bicyclo[4.2.0]octa-1(6),2,4-trien-7-one.
What is the SMILES notation for 3-(5-hydroxynonan-5-yl)-5-(2-methylprop-2-enoxy)bicyclo[4.2.0]octa-1(6),2,4-trien-7-one?
The canonical SMILES for 3-(5-hydroxynonan-5-yl)-5-(2-methylprop-2-enoxy)bicyclo[4.2.0]octa-1(6),2,4-trien-7-one is C=C(C)COc1cc(C(O)(CCCC)CCCC)cc2c1C(=O)C2.
What is the InChIKey of 3-(5-hydroxynonan-5-yl)-5-(2-methylprop-2-enoxy)bicyclo[4.2.0]octa-1(6),2,4-trien-7-one?
The InChIKey is RBAGQRHTMRSJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3/c1-5-7-9-21(23,10-8-6-2)17-11-16-12-18(22)20(16)19(13-17)24-14-15(3)4/h11,13,23H,3,5-10,12,14H2,1-2,4H3.
What are the key properties of 3-(5-hydroxynonan-5-yl)-5-(2-methylprop-2-enoxy)bicyclo[4.2.0]octa-1(6),2,4-trien-7-one?
3-(5-hydroxynonan-5-yl)-5-(2-methylprop-2-enoxy)bicyclo[4.2.0]octa-1(6),2,4-trien-7-one has a molecular weight of 330.47 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-hydroxynonan-5-yl)-5-(2-methylprop-2-enoxy)bicyclo[4.2.0]octa-1(6),2,4-trien-7-one is sourced from PubChem (CID 102312262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).