methyl 8-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate

C14H16O2 — CID 22620535

IUPACmethyl 8-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate
SMILESCOC(=O)C1=Cc2ccccc2CC(C)C1
InChIInChI=1S/C14H16O2/c1-10-7-11-5-3-4-6-12(11)9-13(8-10)14(15)16-2/h3-6,9-10H,7-8H2,1-2H3
InChIKeyWQFLFPICAGXBCW-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.83
Rot. Bonds1

About methyl 8-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate

methyl 8-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate (PubChem CID 22620535) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is methyl 8-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate.

Molecular Properties

Compound Namemethyl 8-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate
PubChem CID22620535
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Namemethyl 8-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate
SMILESCOC(=O)C1=Cc2ccccc2CC(C)C1
InChIInChI=1S/C14H16O2/c1-10-7-11-5-3-4-6-12(11)9-13(8-10)14(15)16-2/h3-6,9-10H,7-8H2,1-2H3
InChIKeyWQFLFPICAGXBCW-UHFFFAOYSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 6,6-dimethyl-5,7-dihydrobenzo[7]annulene-8-carboxylate
CID 22620570
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methyl 7-amino-1H-indene-2-carboxylate
CID 160669454
2,3-dimethyl-1,2-dihydronaphthalene
CID 121008714
methyl 4-methyl-1H-indene-2-carboxylate
CID 154531762
ethyl 1H-indene-2-carboxylate
CID 15378309
N-propan-2-yl-1H-indene-2-carboxamide
CID 141124355
methyl (1E,4E)-5-bromo-7-methylcycloocta-1,4-diene-1-carboxylate
CID 139430776
methyl 6-chloro-1H-indene-2-carboxylate
CID 115026155
methyl 1-naphthalen-1-yl-2H-quinoline-3-carboxylate
CID 102442420
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydronaphthalene-2-carboxylate
CID 154684196

Frequently Asked Questions

What is the IUPAC name of methyl 8-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate?
The IUPAC name of methyl 8-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate (CID 22620535) is methyl 8-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate.
What is the SMILES notation for methyl 8-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate?
The canonical SMILES for methyl 8-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate is COC(=O)C1=Cc2ccccc2CC(C)C1.
What is the InChIKey of methyl 8-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate?
The InChIKey is WQFLFPICAGXBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-10-7-11-5-3-4-6-12(11)9-13(8-10)14(15)16-2/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of methyl 8-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate?
methyl 8-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate has a molecular weight of 216.28 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate is sourced from PubChem (CID 22620535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).