(7-methylcyclohepta-1,3,5-trien-1-yl) 2-methylidenebutanoate

C13H16O2 — CID 139334121

IUPAC(7-methylcyclohepta-1,3,5-trien-1-yl) 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC1=CC=CC=CC1C
InChIInChI=1S/C13H16O2/c1-4-10(2)13(14)15-12-9-7-5-6-8-11(12)3/h5-9,11H,2,4H2,1,3H3
InChIKeyVBQZQDXAJNKDNL-UHFFFAOYSA-N
MW204.27 g/mol
LogP3.14
Rot. Bonds3

About (7-methylcyclohepta-1,3,5-trien-1-yl) 2-methylidenebutanoate

(7-methylcyclohepta-1,3,5-trien-1-yl) 2-methylidenebutanoate (PubChem CID 139334121) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (7-methylcyclohepta-1,3,5-trien-1-yl) 2-methylidenebutanoate.

Molecular Properties

Compound Name(7-methylcyclohepta-1,3,5-trien-1-yl) 2-methylidenebutanoate
PubChem CID139334121
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(7-methylcyclohepta-1,3,5-trien-1-yl) 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC1=CC=CC=CC1C
InChIInChI=1S/C13H16O2/c1-4-10(2)13(14)15-12-9-7-5-6-8-11(12)3/h5-9,11H,2,4H2,1,3H3
InChIKeyVBQZQDXAJNKDNL-UHFFFAOYSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.14
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 (7-methylcyclohepta-1,3,5-trien-1-yl) 2-methylidenebutanoate?
The IUPAC name of (7-methylcyclohepta-1,3,5-trien-1-yl) 2-methylidenebutanoate (CID 139334121) is (7-methylcyclohepta-1,3,5-trien-1-yl) 2-methylidenebutanoate.
What is the SMILES notation for (7-methylcyclohepta-1,3,5-trien-1-yl) 2-methylidenebutanoate?
The canonical SMILES for (7-methylcyclohepta-1,3,5-trien-1-yl) 2-methylidenebutanoate is C=C(CC)C(=O)OC1=CC=CC=CC1C.
What is the InChIKey of (7-methylcyclohepta-1,3,5-trien-1-yl) 2-methylidenebutanoate?
The InChIKey is VBQZQDXAJNKDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-4-10(2)13(14)15-12-9-7-5-6-8-11(12)3/h5-9,11H,2,4H2,1,3H3.
What are the key properties of (7-methylcyclohepta-1,3,5-trien-1-yl) 2-methylidenebutanoate?
(7-methylcyclohepta-1,3,5-trien-1-yl) 2-methylidenebutanoate has a molecular weight of 204.27 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methylcyclohepta-1,3,5-trien-1-yl) 2-methylidenebutanoate is sourced from PubChem (CID 139334121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).