methyl 6,6-dimethyl-5,7-dihydrobenzo[7]annulene-8-carboxylate

C15H18O2 — CID 22620570

IUPACmethyl 6,6-dimethyl-5,7-dihydrobenzo[7]annulene-8-carboxylate
SMILESCOC(=O)C1=Cc2ccccc2CC(C)(C)C1
InChIInChI=1S/C15H18O2/c1-15(2)9-12-7-5-4-6-11(12)8-13(10-15)14(16)17-3/h4-8H,9-10H2,1-3H3
InChIKeyYGNGRKJHEYQSII-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.22
Rot. Bonds1

About methyl 6,6-dimethyl-5,7-dihydrobenzo[7]annulene-8-carboxylate

methyl 6,6-dimethyl-5,7-dihydrobenzo[7]annulene-8-carboxylate (PubChem CID 22620570) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is methyl 6,6-dimethyl-5,7-dihydrobenzo[7]annulene-8-carboxylate.

Molecular Properties

Compound Namemethyl 6,6-dimethyl-5,7-dihydrobenzo[7]annulene-8-carboxylate
PubChem CID22620570
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Namemethyl 6,6-dimethyl-5,7-dihydrobenzo[7]annulene-8-carboxylate
SMILESCOC(=O)C1=Cc2ccccc2CC(C)(C)C1
InChIInChI=1S/C15H18O2/c1-15(2)9-12-7-5-4-6-11(12)8-13(10-15)14(16)17-3/h4-8H,9-10H2,1-3H3
InChIKeyYGNGRKJHEYQSII-UHFFFAOYSA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 6,6-dimethyl-5,7-dihydrobenzo[7]annulene-8-carboxylate?
The IUPAC name of methyl 6,6-dimethyl-5,7-dihydrobenzo[7]annulene-8-carboxylate (CID 22620570) is methyl 6,6-dimethyl-5,7-dihydrobenzo[7]annulene-8-carboxylate.
What is the SMILES notation for methyl 6,6-dimethyl-5,7-dihydrobenzo[7]annulene-8-carboxylate?
The canonical SMILES for methyl 6,6-dimethyl-5,7-dihydrobenzo[7]annulene-8-carboxylate is COC(=O)C1=Cc2ccccc2CC(C)(C)C1.
What is the InChIKey of methyl 6,6-dimethyl-5,7-dihydrobenzo[7]annulene-8-carboxylate?
The InChIKey is YGNGRKJHEYQSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-15(2)9-12-7-5-4-6-11(12)8-13(10-15)14(16)17-3/h4-8H,9-10H2,1-3H3.
What are the key properties of methyl 6,6-dimethyl-5,7-dihydrobenzo[7]annulene-8-carboxylate?
methyl 6,6-dimethyl-5,7-dihydrobenzo[7]annulene-8-carboxylate has a molecular weight of 230.31 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,6-dimethyl-5,7-dihydrobenzo[7]annulene-8-carboxylate is sourced from PubChem (CID 22620570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).