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

C17H28O2 — CID 527028

IUPAC2-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)propan-2-yl acetate
SMILESCC(=O)OC(C)(C)C1CCC2(C)CCC=C(C)C2C1
InChIInChI=1S/C17H28O2/c1-12-7-6-9-17(5)10-8-14(11-15(12)17)16(3,4)19-13(2)18/h7,14-15H,6,8-11H2,1-5H3
InChIKeyDGEOCHVUGVJYQB-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.49
Rot. Bonds2

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

2-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)propan-2-yl acetate (PubChem CID 527028) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 2-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)propan-2-yl acetate.

Molecular Properties

Compound Name2-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)propan-2-yl acetate
PubChem CID527028
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name2-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)propan-2-yl acetate
SMILESCC(=O)OC(C)(C)C1CCC2(C)CCC=C(C)C2C1
InChIInChI=1S/C17H28O2/c1-12-7-6-9-17(5)10-8-14(11-15(12)17)16(3,4)19-13(2)18/h7,14-15H,6,8-11H2,1-5H3
InChIKeyDGEOCHVUGVJYQB-UHFFFAOYSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)propan-2-yl acetate with MolForge

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Related Compounds

Abietyl acetate
CID 171324
Spiro(5.5)undec-8-en-1-ol, 2,2,9,11-tetramethyl-, 1-acetate
CID 10038462
(5alpha)-Androsta-2,16-dien-17-yl acetate
CID 46926496
Spiro[5.5]undec-8-en-1-ol, 2,2,9,11-tetramethyl-, 1-acetate, (6S,11S)-rel-
CID 138665667
gamma-Eudesmol, acetate
CID 6427488
2-(4-Ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)propan-2-yl acetate
CID 527307
Elemyl acetate
CID 12978153
alpha-Eudesmol acetate
CID 6427486
Dihydrokolavenol acetate
CID 14137621
[(1aS,3aR,4S,7aS,7bS)-1,1,3a,7-tetramethyl-2,3,4,5,7a,7b-hexahydro-1aH-cyclopropa[a]naphthalen-4-yl] acetate
CID 21577259
[(1S,4aR,8S,8aR)-3,8-dimethyl-5-propan-2-ylidene-2,4a,6,7,8,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 101204918
[(4aR,5S,8S,8aR)-5-methyl-8-prop-1-en-2-yl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methyl acetate
CID 101921654

Frequently Asked Questions

What is the IUPAC name of 2-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)propan-2-yl acetate?
The IUPAC name of 2-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)propan-2-yl acetate (CID 527028) is 2-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)propan-2-yl acetate.
What is the SMILES notation for 2-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)propan-2-yl acetate?
The canonical SMILES for 2-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)propan-2-yl acetate is CC(=O)OC(C)(C)C1CCC2(C)CCC=C(C)C2C1.
What is the InChIKey of 2-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)propan-2-yl acetate?
The InChIKey is DGEOCHVUGVJYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-12-7-6-9-17(5)10-8-14(11-15(12)17)16(3,4)19-13(2)18/h7,14-15H,6,8-11H2,1-5H3.
What are the key properties of 2-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)propan-2-yl acetate?
2-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)propan-2-yl acetate has a molecular weight of 264.41 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)propan-2-yl acetate is sourced from PubChem (CID 527028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).