3-O-(cyclohepta-1,3,6-trien-1-ylmethyl) 1-O-methyl propanedioate

C12H14O4 — CID 129110532

IUPAC3-O-(cyclohepta-1,3,6-trien-1-ylmethyl) 1-O-methyl propanedioate
SMILESCOC(=O)CC(=O)OCC1=CC=CCC=C1
InChIInChI=1S/C12H14O4/c1-15-11(13)8-12(14)16-9-10-6-4-2-3-5-7-10/h2,4-7H,3,8-9H2,1H3
InChIKeyYZKVDZOOIQHQEY-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.54
Rot. Bonds4

About 3-O-(cyclohepta-1,3,6-trien-1-ylmethyl) 1-O-methyl propanedioate

3-O-(cyclohepta-1,3,6-trien-1-ylmethyl) 1-O-methyl propanedioate (PubChem CID 129110532) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-O-(cyclohepta-1,3,6-trien-1-ylmethyl) 1-O-methyl propanedioate.

Molecular Properties

Compound Name3-O-(cyclohepta-1,3,6-trien-1-ylmethyl) 1-O-methyl propanedioate
PubChem CID129110532
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name3-O-(cyclohepta-1,3,6-trien-1-ylmethyl) 1-O-methyl propanedioate
SMILESCOC(=O)CC(=O)OCC1=CC=CCC=C1
InChIInChI=1S/C12H14O4/c1-15-11(13)8-12(14)16-9-10-6-4-2-3-5-7-10/h2,4-7H,3,8-9H2,1H3
InChIKeyYZKVDZOOIQHQEY-UHFFFAOYSA-N
XLogP1.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-(cyclohepta-1,3,6-trien-1-ylmethyl) 1-O-methyl propanedioate?
The IUPAC name of 3-O-(cyclohepta-1,3,6-trien-1-ylmethyl) 1-O-methyl propanedioate (CID 129110532) is 3-O-(cyclohepta-1,3,6-trien-1-ylmethyl) 1-O-methyl propanedioate.
What is the SMILES notation for 3-O-(cyclohepta-1,3,6-trien-1-ylmethyl) 1-O-methyl propanedioate?
The canonical SMILES for 3-O-(cyclohepta-1,3,6-trien-1-ylmethyl) 1-O-methyl propanedioate is COC(=O)CC(=O)OCC1=CC=CCC=C1.
What is the InChIKey of 3-O-(cyclohepta-1,3,6-trien-1-ylmethyl) 1-O-methyl propanedioate?
The InChIKey is YZKVDZOOIQHQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-15-11(13)8-12(14)16-9-10-6-4-2-3-5-7-10/h2,4-7H,3,8-9H2,1H3.
What are the key properties of 3-O-(cyclohepta-1,3,6-trien-1-ylmethyl) 1-O-methyl propanedioate?
3-O-(cyclohepta-1,3,6-trien-1-ylmethyl) 1-O-methyl propanedioate has a molecular weight of 222.24 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(cyclohepta-1,3,6-trien-1-ylmethyl) 1-O-methyl propanedioate is sourced from PubChem (CID 129110532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).