(6-methyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-yl) 2-methylprop-2-enoate

C16H20O2 — CID 89397792

IUPAC(6-methyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C)CCCc2ccccc2C1
InChIInChI=1S/C16H20O2/c1-12(2)15(17)18-16(3)10-6-9-13-7-4-5-8-14(13)11-16/h4-5,7-8H,1,6,9-11H2,2-3H3
InChIKeyDJXUPAXCXJWPFG-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.44
Rot. Bonds2

About (6-methyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-yl) 2-methylprop-2-enoate

(6-methyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-yl) 2-methylprop-2-enoate (PubChem CID 89397792) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is (6-methyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(6-methyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-yl) 2-methylprop-2-enoate
PubChem CID89397792
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name(6-methyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C)CCCc2ccccc2C1
InChIInChI=1S/C16H20O2/c1-12(2)15(17)18-16(3)10-6-9-13-7-4-5-8-14(13)11-16/h4-5,7-8H,1,6,9-11H2,2-3H3
InChIKeyDJXUPAXCXJWPFG-UHFFFAOYSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-methyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-yl) 2-methylprop-2-enoate?
The IUPAC name of (6-methyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-yl) 2-methylprop-2-enoate (CID 89397792) is (6-methyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (6-methyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-yl) 2-methylprop-2-enoate?
The canonical SMILES for (6-methyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C)CCCc2ccccc2C1.
What is the InChIKey of (6-methyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-yl) 2-methylprop-2-enoate?
The InChIKey is DJXUPAXCXJWPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c1-12(2)15(17)18-16(3)10-6-9-13-7-4-5-8-14(13)11-16/h4-5,7-8H,1,6,9-11H2,2-3H3.
What are the key properties of (6-methyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-yl) 2-methylprop-2-enoate?
(6-methyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-yl) 2-methylprop-2-enoate has a molecular weight of 244.33 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 89397792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).