5,5-dimethoxycyclohexa-1,3-diene;1H-indene

C17H20O2 — CID 174909459

IUPAC5,5-dimethoxycyclohexa-1,3-diene;1H-indene
SMILESC1=Cc2ccccc2C1.COC1(OC)C=CC=CC1
InChIInChI=1S/C9H8.C8H12O2/c1-2-5-9-7-3-6-8(9)4-1;1-9-8(10-2)6-4-3-5-7-8/h1-6H,7H2;3-6H,7H2,1-2H3
InChIKeyAWBVSBLNHCWTRY-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.75
Rot. Bonds2

About 5,5-dimethoxycyclohexa-1,3-diene;1H-indene

5,5-dimethoxycyclohexa-1,3-diene;1H-indene (PubChem CID 174909459) has the molecular formula C17H20O2 and a molecular weight of 256.35 g/mol. Its IUPAC name is 5,5-dimethoxycyclohexa-1,3-diene;1H-indene.

Molecular Properties

Compound Name5,5-dimethoxycyclohexa-1,3-diene;1H-indene
PubChem CID174909459
Molecular FormulaC17H20O2
Molecular Weight256.35 g/mol
Exact Mass256.15
IUPAC Name5,5-dimethoxycyclohexa-1,3-diene;1H-indene
SMILESC1=Cc2ccccc2C1.COC1(OC)C=CC=CC1
InChIInChI=1S/C9H8.C8H12O2/c1-2-5-9-7-3-6-8(9)4-1;1-9-8(10-2)6-4-3-5-7-8/h1-6H,7H2;3-6H,7H2,1-2H3
InChIKeyAWBVSBLNHCWTRY-UHFFFAOYSA-N
XLogP3.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5,5-dimethoxycyclohexa-1,3-diene;1H-indene?
The IUPAC name of 5,5-dimethoxycyclohexa-1,3-diene;1H-indene (CID 174909459) is 5,5-dimethoxycyclohexa-1,3-diene;1H-indene.
What is the SMILES notation for 5,5-dimethoxycyclohexa-1,3-diene;1H-indene?
The canonical SMILES for 5,5-dimethoxycyclohexa-1,3-diene;1H-indene is C1=Cc2ccccc2C1.COC1(OC)C=CC=CC1.
What is the InChIKey of 5,5-dimethoxycyclohexa-1,3-diene;1H-indene?
The InChIKey is AWBVSBLNHCWTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8.C8H12O2/c1-2-5-9-7-3-6-8(9)4-1;1-9-8(10-2)6-4-3-5-7-8/h1-6H,7H2;3-6H,7H2,1-2H3.
What are the key properties of 5,5-dimethoxycyclohexa-1,3-diene;1H-indene?
5,5-dimethoxycyclohexa-1,3-diene;1H-indene has a molecular weight of 256.35 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethoxycyclohexa-1,3-diene;1H-indene is sourced from PubChem (CID 174909459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).