[5-(5,5,8a-trimethyl-2-methylidene-7-oxo-1,3,4,4a,6,8-hexahydronaphthalen-1-yl)-3-methylpentyl] acetate

C22H36O3 — CID 75368758

IUPAC[5-(5,5,8a-trimethyl-2-methylidene-7-oxo-1,3,4,4a,6,8-hexahydronaphthalen-1-yl)-3-methylpentyl] acetate
SMILESC=C1CCC2C(C)(C)CC(=O)CC2(C)C1CCC(C)CCOC(C)=O
InChIInChI=1S/C22H36O3/c1-15(11-12-25-17(3)23)7-9-19-16(2)8-10-20-21(4,5)13-18(24)14-22(19,20)6/h15,19-20H,2,7-14H2,1,3-6H3
InChIKeyLZGVQJDYLAUCGI-UHFFFAOYSA-N
MW348.53 g/mol
LogP5.33
Rot. Bonds6

About [5-(5,5,8a-trimethyl-2-methylidene-7-oxo-1,3,4,4a,6,8-hexahydronaphthalen-1-yl)-3-methylpentyl] acetate

[5-(5,5,8a-trimethyl-2-methylidene-7-oxo-1,3,4,4a,6,8-hexahydronaphthalen-1-yl)-3-methylpentyl] acetate (PubChem CID 75368758) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is [5-(5,5,8a-trimethyl-2-methylidene-7-oxo-1,3,4,4a,6,8-hexahydronaphthalen-1-yl)-3-methylpentyl] acetate.

Molecular Properties

Compound Name[5-(5,5,8a-trimethyl-2-methylidene-7-oxo-1,3,4,4a,6,8-hexahydronaphthalen-1-yl)-3-methylpentyl] acetate
PubChem CID75368758
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name[5-(5,5,8a-trimethyl-2-methylidene-7-oxo-1,3,4,4a,6,8-hexahydronaphthalen-1-yl)-3-methylpentyl] acetate
SMILESC=C1CCC2C(C)(C)CC(=O)CC2(C)C1CCC(C)CCOC(C)=O
InChIInChI=1S/C22H36O3/c1-15(11-12-25-17(3)23)7-9-19-16(2)8-10-20-21(4,5)13-18(24)14-22(19,20)6/h15,19-20H,2,7-14H2,1,3-6H3
InChIKeyLZGVQJDYLAUCGI-UHFFFAOYSA-N
XLogP5.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [5-(5,5,8a-trimethyl-2-methylidene-7-oxo-1,3,4,4a,6,8-hexahydronaphthalen-1-yl)-3-methylpentyl] acetate?
The IUPAC name of [5-(5,5,8a-trimethyl-2-methylidene-7-oxo-1,3,4,4a,6,8-hexahydronaphthalen-1-yl)-3-methylpentyl] acetate (CID 75368758) is [5-(5,5,8a-trimethyl-2-methylidene-7-oxo-1,3,4,4a,6,8-hexahydronaphthalen-1-yl)-3-methylpentyl] acetate.
What is the SMILES notation for [5-(5,5,8a-trimethyl-2-methylidene-7-oxo-1,3,4,4a,6,8-hexahydronaphthalen-1-yl)-3-methylpentyl] acetate?
The canonical SMILES for [5-(5,5,8a-trimethyl-2-methylidene-7-oxo-1,3,4,4a,6,8-hexahydronaphthalen-1-yl)-3-methylpentyl] acetate is C=C1CCC2C(C)(C)CC(=O)CC2(C)C1CCC(C)CCOC(C)=O.
What is the InChIKey of [5-(5,5,8a-trimethyl-2-methylidene-7-oxo-1,3,4,4a,6,8-hexahydronaphthalen-1-yl)-3-methylpentyl] acetate?
The InChIKey is LZGVQJDYLAUCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-15(11-12-25-17(3)23)7-9-19-16(2)8-10-20-21(4,5)13-18(24)14-22(19,20)6/h15,19-20H,2,7-14H2,1,3-6H3.
What are the key properties of [5-(5,5,8a-trimethyl-2-methylidene-7-oxo-1,3,4,4a,6,8-hexahydronaphthalen-1-yl)-3-methylpentyl] acetate?
[5-(5,5,8a-trimethyl-2-methylidene-7-oxo-1,3,4,4a,6,8-hexahydronaphthalen-1-yl)-3-methylpentyl] acetate has a molecular weight of 348.53 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5,5,8a-trimethyl-2-methylidene-7-oxo-1,3,4,4a,6,8-hexahydronaphthalen-1-yl)-3-methylpentyl] acetate is sourced from PubChem (CID 75368758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).