1-(3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)propan-2-yl acetate

C14H24O2 — CID 163807629

IUPAC1-(3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)propan-2-yl acetate
SMILESCC(=O)OC(C)CC1CC(C)C2CCCC12
InChIInChI=1S/C14H24O2/c1-9-7-12(8-10(2)16-11(3)15)14-6-4-5-13(9)14/h9-10,12-14H,4-8H2,1-3H3
InChIKeyNKKBJVRHJDPIGC-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.40
Rot. Bonds3

About 1-(3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)propan-2-yl acetate

1-(3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)propan-2-yl acetate (PubChem CID 163807629) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 1-(3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)propan-2-yl acetate.

Molecular Properties

Compound Name1-(3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)propan-2-yl acetate
PubChem CID163807629
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name1-(3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)propan-2-yl acetate
SMILESCC(=O)OC(C)CC1CC(C)C2CCCC12
InChIInChI=1S/C14H24O2/c1-9-7-12(8-10(2)16-11(3)15)14-6-4-5-13(9)14/h9-10,12-14H,4-8H2,1-3H3
InChIKeyNKKBJVRHJDPIGC-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S)-1-cyclododecylpropan-2-yl] acetate
CID 7452366
1-(iodomethyl)-3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 153063031
1-(2-methyl-3,5-dioxocyclopentyl)propan-2-yl acetate
CID 21137989
[(2S)-1-[(2S,5S,6R)-5-hydroxy-6-methyl-7-oxooxepan-2-yl]propan-2-yl] acetate
CID 10776677
1-(1,2-dimethylpiperidin-1-ium-1-yl)propan-2-yl acetate
CID 71323283
4,7-dimethyl-1-[(2S)-3-(4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-(2-methyl-1-propan-2-yloxyprop-1-enoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 123971445
1-cyclopentylethyl acetate
CID 12705472
[(2S)-1-bromopropan-2-yl] acetate
CID 13129281
[(2R,6R)-6-acetyloxyheptan-2-yl] acetate
CID 100950858
2-acetyloxypropyl(203Hg)mercury-203
CID 23724955
(1R,3S,3aS)-1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 144941851
[(2R)-pent-4-en-2-yl] acetate
CID 11040717

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)propan-2-yl acetate?
The IUPAC name of 1-(3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)propan-2-yl acetate (CID 163807629) is 1-(3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)propan-2-yl acetate.
What is the SMILES notation for 1-(3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)propan-2-yl acetate?
The canonical SMILES for 1-(3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)propan-2-yl acetate is CC(=O)OC(C)CC1CC(C)C2CCCC12.
What is the InChIKey of 1-(3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)propan-2-yl acetate?
The InChIKey is NKKBJVRHJDPIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-9-7-12(8-10(2)16-11(3)15)14-6-4-5-13(9)14/h9-10,12-14H,4-8H2,1-3H3.
What are the key properties of 1-(3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)propan-2-yl acetate?
1-(3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)propan-2-yl acetate has a molecular weight of 224.34 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)propan-2-yl acetate is sourced from PubChem (CID 163807629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).