[5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] acetate

C22H36O2 — CID 162973915

IUPAC[5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] acetate
SMILESCC(=O)OCC=C(C)CCC1(C)C(C)CCC2(C)C(C)=CCCC21
InChIInChI=1S/C22H36O2/c1-16(12-15-24-19(4)23)10-13-21(5)18(3)11-14-22(6)17(2)8-7-9-20(21)22/h8,12,18,20H,7,9-11,13-15H2,1-6H3
InChIKeyXAYGDGVRGSNBDV-UHFFFAOYSA-N
MW332.53 g/mol
LogP6.07
Rot. Bonds5

About [5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] acetate

[5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] acetate (PubChem CID 162973915) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is [5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] acetate.

Molecular Properties

Compound Name[5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] acetate
PubChem CID162973915
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name[5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] acetate
SMILESCC(=O)OCC=C(C)CCC1(C)C(C)CCC2(C)C(C)=CCCC21
InChIInChI=1S/C22H36O2/c1-16(12-15-24-19(4)23)10-13-21(5)18(3)11-14-22(6)17(2)8-7-9-20(21)22/h8,12,18,20H,7,9-11,13-15H2,1-6H3
InChIKeyXAYGDGVRGSNBDV-UHFFFAOYSA-N
XLogP6.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 56.07
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 [5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] acetate?
The IUPAC name of [5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] acetate (CID 162973915) is [5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] acetate.
What is the SMILES notation for [5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] acetate?
The canonical SMILES for [5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] acetate is CC(=O)OCC=C(C)CCC1(C)C(C)CCC2(C)C(C)=CCCC21.
What is the InChIKey of [5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] acetate?
The InChIKey is XAYGDGVRGSNBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O2/c1-16(12-15-24-19(4)23)10-13-21(5)18(3)11-14-22(6)17(2)8-7-9-20(21)22/h8,12,18,20H,7,9-11,13-15H2,1-6H3.
What are the key properties of [5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] acetate?
[5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] acetate has a molecular weight of 332.53 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] acetate is sourced from PubChem (CID 162973915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).