(5,5-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)methyl acetate

C15H24O2 — CID 3022558

IUPAC(5,5-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)methyl acetate
SMILESCC(=O)OCC1CCC2=C(CCCC2(C)C)C1
InChIInChI=1S/C15H24O2/c1-11(16)17-10-12-6-7-14-13(9-12)5-4-8-15(14,2)3/h12H,4-10H2,1-3H3
InChIKeyGLQXVPUVIVULNW-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.86
Rot. Bonds2

About (5,5-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)methyl acetate

(5,5-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)methyl acetate (PubChem CID 3022558) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (5,5-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)methyl acetate.

Molecular Properties

Compound Name(5,5-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)methyl acetate
PubChem CID3022558
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(5,5-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)methyl acetate
SMILESCC(=O)OCC1CCC2=C(CCCC2(C)C)C1
InChIInChI=1S/C15H24O2/c1-11(16)17-10-12-6-7-14-13(9-12)5-4-8-15(14,2)3/h12H,4-10H2,1-3H3
InChIKeyGLQXVPUVIVULNW-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.86
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 (5,5-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)methyl acetate?
The IUPAC name of (5,5-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)methyl acetate (CID 3022558) is (5,5-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)methyl acetate.
What is the SMILES notation for (5,5-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)methyl acetate?
The canonical SMILES for (5,5-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)methyl acetate is CC(=O)OCC1CCC2=C(CCCC2(C)C)C1.
What is the InChIKey of (5,5-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)methyl acetate?
The InChIKey is GLQXVPUVIVULNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-11(16)17-10-12-6-7-14-13(9-12)5-4-8-15(14,2)3/h12H,4-10H2,1-3H3.
What are the key properties of (5,5-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)methyl acetate?
(5,5-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)methyl acetate has a molecular weight of 236.35 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)methyl acetate is sourced from PubChem (CID 3022558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).