(3,6-dimethyl-8-methylidene-1,2,4,5,7,8a-hexahydroazulen-6-yl) acetate

C15H22O2 — CID 21434913

IUPAC(3,6-dimethyl-8-methylidene-1,2,4,5,7,8a-hexahydroazulen-6-yl) acetate
SMILESC=C1CC(C)(OC(C)=O)CCC2=C(C)CCC12
InChIInChI=1S/C15H22O2/c1-10-5-6-13-11(2)9-15(4,17-12(3)16)8-7-14(10)13/h13H,2,5-9H2,1,3-4H3
InChIKeyOZYKWHUEWPKEEL-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.77
Rot. Bonds1

About (3,6-dimethyl-8-methylidene-1,2,4,5,7,8a-hexahydroazulen-6-yl) acetate

(3,6-dimethyl-8-methylidene-1,2,4,5,7,8a-hexahydroazulen-6-yl) acetate (PubChem CID 21434913) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (3,6-dimethyl-8-methylidene-1,2,4,5,7,8a-hexahydroazulen-6-yl) acetate.

Molecular Properties

Compound Name(3,6-dimethyl-8-methylidene-1,2,4,5,7,8a-hexahydroazulen-6-yl) acetate
PubChem CID21434913
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(3,6-dimethyl-8-methylidene-1,2,4,5,7,8a-hexahydroazulen-6-yl) acetate
SMILESC=C1CC(C)(OC(C)=O)CCC2=C(C)CCC12
InChIInChI=1S/C15H22O2/c1-10-5-6-13-11(2)9-15(4,17-12(3)16)8-7-14(10)13/h13H,2,5-9H2,1,3-4H3
InChIKeyOZYKWHUEWPKEEL-UHFFFAOYSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.77
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 (3,6-dimethyl-8-methylidene-1,2,4,5,7,8a-hexahydroazulen-6-yl) acetate?
The IUPAC name of (3,6-dimethyl-8-methylidene-1,2,4,5,7,8a-hexahydroazulen-6-yl) acetate (CID 21434913) is (3,6-dimethyl-8-methylidene-1,2,4,5,7,8a-hexahydroazulen-6-yl) acetate.
What is the SMILES notation for (3,6-dimethyl-8-methylidene-1,2,4,5,7,8a-hexahydroazulen-6-yl) acetate?
The canonical SMILES for (3,6-dimethyl-8-methylidene-1,2,4,5,7,8a-hexahydroazulen-6-yl) acetate is C=C1CC(C)(OC(C)=O)CCC2=C(C)CCC12.
What is the InChIKey of (3,6-dimethyl-8-methylidene-1,2,4,5,7,8a-hexahydroazulen-6-yl) acetate?
The InChIKey is OZYKWHUEWPKEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-10-5-6-13-11(2)9-15(4,17-12(3)16)8-7-14(10)13/h13H,2,5-9H2,1,3-4H3.
What are the key properties of (3,6-dimethyl-8-methylidene-1,2,4,5,7,8a-hexahydroazulen-6-yl) acetate?
(3,6-dimethyl-8-methylidene-1,2,4,5,7,8a-hexahydroazulen-6-yl) acetate has a molecular weight of 234.34 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dimethyl-8-methylidene-1,2,4,5,7,8a-hexahydroazulen-6-yl) acetate is sourced from PubChem (CID 21434913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).