(2-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl) acetate

C12H14O2 — CID 145423225

IUPAC(2-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl) acetate
SMILESC=CC1=C(OC(C)=O)C=CC(C)C=C1
InChIInChI=1S/C12H14O2/c1-4-11-7-5-9(2)6-8-12(11)14-10(3)13/h4-9H,1H2,2-3H3
InChIKeyUHUGAOHRXBBVKD-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.75
Rot. Bonds2

About (2-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl) acetate

(2-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl) acetate (PubChem CID 145423225) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is (2-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl) acetate.

Molecular Properties

Compound Name(2-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl) acetate
PubChem CID145423225
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name(2-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl) acetate
SMILESC=CC1=C(OC(C)=O)C=CC(C)C=C1
InChIInChI=1S/C12H14O2/c1-4-11-7-5-9(2)6-8-12(11)14-10(3)13/h4-9H,1H2,2-3H3
InChIKeyUHUGAOHRXBBVKD-UHFFFAOYSA-N
XLogP2.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl) acetate?
The IUPAC name of (2-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl) acetate (CID 145423225) is (2-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl) acetate.
What is the SMILES notation for (2-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl) acetate?
The canonical SMILES for (2-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl) acetate is C=CC1=C(OC(C)=O)C=CC(C)C=C1.
What is the InChIKey of (2-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl) acetate?
The InChIKey is UHUGAOHRXBBVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-4-11-7-5-9(2)6-8-12(11)14-10(3)13/h4-9H,1H2,2-3H3.
What are the key properties of (2-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl) acetate?
(2-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl) acetate has a molecular weight of 190.24 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl) acetate is sourced from PubChem (CID 145423225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).