(2E)-3,11-dimethyl-10-oxotricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaen-2-olate

C18H15O2- — CID 162418391

IUPAC(2E)-3,11-dimethyl-10-oxotricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaen-2-olate
SMILESC/C1=C(\[O-])c2ccccc2C(C)C(=O)c2ccccc21
InChIInChI=1S/C18H16O2/c1-11-13-7-3-5-9-15(13)18(20)12(2)14-8-4-6-10-16(14)17(11)19/h3-11,20H,1-2H3/p-1/b18-12+
InChIKeyCKCQLKUNGLPJKG-LDADJPATSA-M
MW263.32 g/mol
LogP3.23
Rot. Bonds

About (2E)-3,11-dimethyl-10-oxotricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaen-2-olate

(2E)-3,11-dimethyl-10-oxotricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaen-2-olate (PubChem CID 162418391) has the molecular formula C18H15O2- and a molecular weight of 263.32 g/mol. Its IUPAC name is (2E)-3,11-dimethyl-10-oxotricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaen-2-olate.

Molecular Properties

Compound Name(2E)-3,11-dimethyl-10-oxotricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaen-2-olate
PubChem CID162418391
Molecular FormulaC18H15O2-
Molecular Weight263.32 g/mol
Exact Mass263.11
IUPAC Name(2E)-3,11-dimethyl-10-oxotricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaen-2-olate
SMILESC/C1=C(\[O-])c2ccccc2C(C)C(=O)c2ccccc21
InChIInChI=1S/C18H16O2/c1-11-13-7-3-5-9-15(13)18(20)12(2)14-8-4-6-10-16(14)17(11)19/h3-11,20H,1-2H3/p-1/b18-12+
InChIKeyCKCQLKUNGLPJKG-LDADJPATSA-M
XLogP3.23
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-3,11-dimethyl-10-oxotricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaen-2-olate?
The IUPAC name of (2E)-3,11-dimethyl-10-oxotricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaen-2-olate (CID 162418391) is (2E)-3,11-dimethyl-10-oxotricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaen-2-olate.
What is the SMILES notation for (2E)-3,11-dimethyl-10-oxotricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaen-2-olate?
The canonical SMILES for (2E)-3,11-dimethyl-10-oxotricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaen-2-olate is C/C1=C(\[O-])c2ccccc2C(C)C(=O)c2ccccc21.
What is the InChIKey of (2E)-3,11-dimethyl-10-oxotricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaen-2-olate?
The InChIKey is CKCQLKUNGLPJKG-LDADJPATSA-M. The full InChI is InChI=1S/C18H16O2/c1-11-13-7-3-5-9-15(13)18(20)12(2)14-8-4-6-10-16(14)17(11)19/h3-11,20H,1-2H3/p-1/b18-12+.
What are the key properties of (2E)-3,11-dimethyl-10-oxotricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaen-2-olate?
(2E)-3,11-dimethyl-10-oxotricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaen-2-olate has a molecular weight of 263.32 g/mol, XLogP of 3.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3,11-dimethyl-10-oxotricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaen-2-olate is sourced from PubChem (CID 162418391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).