(2,5-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl) acetate

C14H22O2 — CID 59666328

IUPAC(2,5-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl) acetate
SMILESCC(=O)OC1C2=CCCC(C)C2CCC1C
InChIInChI=1S/C14H22O2/c1-9-5-4-6-13-12(9)8-7-10(2)14(13)16-11(3)15/h6,9-10,12,14H,4-5,7-8H2,1-3H3
InChIKeyALRWFUGWLRINJC-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.32
Rot. Bonds1

About (2,5-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl) acetate

(2,5-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl) acetate (PubChem CID 59666328) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (2,5-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl) acetate.

Molecular Properties

Compound Name(2,5-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl) acetate
PubChem CID59666328
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(2,5-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl) acetate
SMILESCC(=O)OC1C2=CCCC(C)C2CCC1C
InChIInChI=1S/C14H22O2/c1-9-5-4-6-13-12(9)8-7-10(2)14(13)16-11(3)15/h6,9-10,12,14H,4-5,7-8H2,1-3H3
InChIKeyALRWFUGWLRINJC-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl) acetate?
The IUPAC name of (2,5-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl) acetate (CID 59666328) is (2,5-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl) acetate.
What is the SMILES notation for (2,5-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl) acetate?
The canonical SMILES for (2,5-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl) acetate is CC(=O)OC1C2=CCCC(C)C2CCC1C.
What is the InChIKey of (2,5-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl) acetate?
The InChIKey is ALRWFUGWLRINJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-9-5-4-6-13-12(9)8-7-10(2)14(13)16-11(3)15/h6,9-10,12,14H,4-5,7-8H2,1-3H3.
What are the key properties of (2,5-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl) acetate?
(2,5-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl) acetate has a molecular weight of 222.33 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl) acetate is sourced from PubChem (CID 59666328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).