[(4aR,8aS)-5,5-dimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl] butanoate

C16H28O2 — CID 18604130

IUPAC[(4aR,8aS)-5,5-dimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl] butanoate
SMILESCCCC(=O)OC1CCC[C@@H]2[C@@H]1CCCC2(C)C
InChIInChI=1S/C16H28O2/c1-4-7-15(17)18-14-10-5-9-13-12(14)8-6-11-16(13,2)3/h12-14H,4-11H2,1-3H3/t12-,13+,14?/m0/s1
InChIKeyHRFKIRJHQLVCOT-WLDKUNSKSA-N
MW252.40 g/mol
LogP4.32
Rot. Bonds3

About [(4aR,8aS)-5,5-dimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl] butanoate

[(4aR,8aS)-5,5-dimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl] butanoate (PubChem CID 18604130) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is [(4aR,8aS)-5,5-dimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl] butanoate.

Molecular Properties

Compound Name[(4aR,8aS)-5,5-dimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl] butanoate
PubChem CID18604130
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name[(4aR,8aS)-5,5-dimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl] butanoate
SMILESCCCC(=O)OC1CCC[C@@H]2[C@@H]1CCCC2(C)C
InChIInChI=1S/C16H28O2/c1-4-7-15(17)18-14-10-5-9-13-12(14)8-6-11-16(13,2)3/h12-14H,4-11H2,1-3H3/t12-,13+,14?/m0/s1
InChIKeyHRFKIRJHQLVCOT-WLDKUNSKSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(4aR,8aS)-5,5-dimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl] butanoate with MolForge

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Related Compounds

1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl butanoate
CID 16756226
[(1S,2R)-2-methylcyclohexyl] butanoate
CID 91695904
(5,5-dimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl)methanol
CID 57356126
[(1R,2R)-2-[(dimethylamino)methyl]cycloheptyl] butanoate
CID 100985532
4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yloxy)-4-oxobutanoic acid
CID 151449633
(2-methoxycyclohexyl) hexanoate
CID 78887524
2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl nonadecanoate
CID 57264778
copper;cyclohexyl butanoate
CID 67654151
[(1S,4R,4aR,8aR)-4-hydroxy-4-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate
CID 101254787
[(1S,2S,6R,7R,8S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undecan-8-yl] butanoate
CID 23256437
(1-butanoyloxy-3-methoxycyclohexyl) butanoate
CID 159466894
magnesium;cyclohexyl butanoate;hydride
CID 174620917

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-5,5-dimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl] butanoate?
The IUPAC name of [(4aR,8aS)-5,5-dimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl] butanoate (CID 18604130) is [(4aR,8aS)-5,5-dimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl] butanoate.
What is the SMILES notation for [(4aR,8aS)-5,5-dimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl] butanoate?
The canonical SMILES for [(4aR,8aS)-5,5-dimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl] butanoate is CCCC(=O)OC1CCC[C@@H]2[C@@H]1CCCC2(C)C.
What is the InChIKey of [(4aR,8aS)-5,5-dimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl] butanoate?
The InChIKey is HRFKIRJHQLVCOT-WLDKUNSKSA-N. The full InChI is InChI=1S/C16H28O2/c1-4-7-15(17)18-14-10-5-9-13-12(14)8-6-11-16(13,2)3/h12-14H,4-11H2,1-3H3/t12-,13+,14?/m0/s1.
What are the key properties of [(4aR,8aS)-5,5-dimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl] butanoate?
[(4aR,8aS)-5,5-dimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl] butanoate has a molecular weight of 252.40 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-5,5-dimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl] butanoate is sourced from PubChem (CID 18604130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).