(7-methylcyclohepta-1,3,6-trien-1-yl) acetate

C10H12O2 — CID 134860120

IUPAC(7-methylcyclohepta-1,3,6-trien-1-yl) acetate
SMILESCC(=O)OC1=CC=CCC=C1C
InChIInChI=1S/C10H12O2/c1-8-6-4-3-5-7-10(8)12-9(2)11/h3,5-7H,4H2,1-2H3
InChIKeySLBMBLKVTLEFFR-UHFFFAOYSA-N
MW164.20 g/mol
LogP2.34
Rot. Bonds1

About (7-methylcyclohepta-1,3,6-trien-1-yl) acetate

(7-methylcyclohepta-1,3,6-trien-1-yl) acetate (PubChem CID 134860120) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is (7-methylcyclohepta-1,3,6-trien-1-yl) acetate.

Molecular Properties

Compound Name(7-methylcyclohepta-1,3,6-trien-1-yl) acetate
PubChem CID134860120
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name(7-methylcyclohepta-1,3,6-trien-1-yl) acetate
SMILESCC(=O)OC1=CC=CCC=C1C
InChIInChI=1S/C10H12O2/c1-8-6-4-3-5-7-10(8)12-9(2)11/h3,5-7H,4H2,1-2H3
InChIKeySLBMBLKVTLEFFR-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Mesitene lactone
CID 12662
2H-Pyran-2-one, 4-methyl-6-(1-methylethyl)-
CID 162589
Piperitanate
CID 54275943
Nectriapyrone
CID 5358550
8-Ocimenyl acetate, (3Z,6E)-
CID 21967387
Nigerapyrone C
CID 53493728
4-Methyl-6-(2-methylprop-1-en-1-yl)-2H-pyran-2-one
CID 13480869
2H-Cyclohepta[b]furan-2-one
CID 324820
4-Ethyl-6-methylpyran-2-one
CID 13758628
6-Ethyl-4-methyl-2H-pyran-2-one
CID 13758629
Pestalopyrone
CID 14841097
Nocapyrone F
CID 53345950

Frequently Asked Questions

What is the IUPAC name of (7-methylcyclohepta-1,3,6-trien-1-yl) acetate?
The IUPAC name of (7-methylcyclohepta-1,3,6-trien-1-yl) acetate (CID 134860120) is (7-methylcyclohepta-1,3,6-trien-1-yl) acetate.
What is the SMILES notation for (7-methylcyclohepta-1,3,6-trien-1-yl) acetate?
The canonical SMILES for (7-methylcyclohepta-1,3,6-trien-1-yl) acetate is CC(=O)OC1=CC=CCC=C1C.
What is the InChIKey of (7-methylcyclohepta-1,3,6-trien-1-yl) acetate?
The InChIKey is SLBMBLKVTLEFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-8-6-4-3-5-7-10(8)12-9(2)11/h3,5-7H,4H2,1-2H3.
What are the key properties of (7-methylcyclohepta-1,3,6-trien-1-yl) acetate?
(7-methylcyclohepta-1,3,6-trien-1-yl) acetate has a molecular weight of 164.20 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methylcyclohepta-1,3,6-trien-1-yl) acetate is sourced from PubChem (CID 134860120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).