(4-cyclohepta-2,4-dien-1-yl-2-methylphenyl) prop-2-enoate

C17H18O2 — CID 155351054

IUPAC(4-cyclohepta-2,4-dien-1-yl-2-methylphenyl) prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C2C=CC=CCC2)cc1C
InChIInChI=1S/C17H18O2/c1-3-17(18)19-16-11-10-15(12-13(16)2)14-8-6-4-5-7-9-14/h3-6,8,10-12,14H,1,7,9H2,2H3
InChIKeyPEBDSDNKQYZZJN-UHFFFAOYSA-N
MW254.33 g/mol
LogP4.08
Rot. Bonds3

About (4-cyclohepta-2,4-dien-1-yl-2-methylphenyl) prop-2-enoate

(4-cyclohepta-2,4-dien-1-yl-2-methylphenyl) prop-2-enoate (PubChem CID 155351054) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is (4-cyclohepta-2,4-dien-1-yl-2-methylphenyl) prop-2-enoate.

Molecular Properties

Compound Name(4-cyclohepta-2,4-dien-1-yl-2-methylphenyl) prop-2-enoate
PubChem CID155351054
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name(4-cyclohepta-2,4-dien-1-yl-2-methylphenyl) prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C2C=CC=CCC2)cc1C
InChIInChI=1S/C17H18O2/c1-3-17(18)19-16-11-10-15(12-13(16)2)14-8-6-4-5-7-9-14/h3-6,8,10-12,14H,1,7,9H2,2H3
InChIKeyPEBDSDNKQYZZJN-UHFFFAOYSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-cyclohepta-2,4-dien-1-yl-2-methylphenyl) prop-2-enoate?
The IUPAC name of (4-cyclohepta-2,4-dien-1-yl-2-methylphenyl) prop-2-enoate (CID 155351054) is (4-cyclohepta-2,4-dien-1-yl-2-methylphenyl) prop-2-enoate.
What is the SMILES notation for (4-cyclohepta-2,4-dien-1-yl-2-methylphenyl) prop-2-enoate?
The canonical SMILES for (4-cyclohepta-2,4-dien-1-yl-2-methylphenyl) prop-2-enoate is C=CC(=O)Oc1ccc(C2C=CC=CCC2)cc1C.
What is the InChIKey of (4-cyclohepta-2,4-dien-1-yl-2-methylphenyl) prop-2-enoate?
The InChIKey is PEBDSDNKQYZZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2/c1-3-17(18)19-16-11-10-15(12-13(16)2)14-8-6-4-5-7-9-14/h3-6,8,10-12,14H,1,7,9H2,2H3.
What are the key properties of (4-cyclohepta-2,4-dien-1-yl-2-methylphenyl) prop-2-enoate?
(4-cyclohepta-2,4-dien-1-yl-2-methylphenyl) prop-2-enoate has a molecular weight of 254.33 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohepta-2,4-dien-1-yl-2-methylphenyl) prop-2-enoate is sourced from PubChem (CID 155351054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).