(4aR,8aS)-8a-propyl-3,4,4a,5,7,8-hexahydro-2H-naphthalene-1,6-dione

C13H20O2 — CID 102589366

IUPAC(4aR,8aS)-8a-propyl-3,4,4a,5,7,8-hexahydro-2H-naphthalene-1,6-dione
SMILESCCC[C@]12CCC(=O)C[C@H]1CCCC2=O
InChIInChI=1S/C13H20O2/c1-2-7-13-8-6-11(14)9-10(13)4-3-5-12(13)15/h10H,2-9H2,1H3/t10-,13+/m1/s1
InChIKeyQDNNJZDVJZCEKR-MFKMUULPSA-N
MW208.30 g/mol
LogP2.90
Rot. Bonds2

About (4aR,8aS)-8a-propyl-3,4,4a,5,7,8-hexahydro-2H-naphthalene-1,6-dione

(4aR,8aS)-8a-propyl-3,4,4a,5,7,8-hexahydro-2H-naphthalene-1,6-dione (PubChem CID 102589366) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (4aR,8aS)-8a-propyl-3,4,4a,5,7,8-hexahydro-2H-naphthalene-1,6-dione.

Molecular Properties

Compound Name(4aR,8aS)-8a-propyl-3,4,4a,5,7,8-hexahydro-2H-naphthalene-1,6-dione
PubChem CID102589366
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(4aR,8aS)-8a-propyl-3,4,4a,5,7,8-hexahydro-2H-naphthalene-1,6-dione
SMILESCCC[C@]12CCC(=O)C[C@H]1CCCC2=O
InChIInChI=1S/C13H20O2/c1-2-7-13-8-6-11(14)9-10(13)4-3-5-12(13)15/h10H,2-9H2,1H3/t10-,13+/m1/s1
InChIKeyQDNNJZDVJZCEKR-MFKMUULPSA-N
XLogP2.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aR,8aS)-8a-propyl-3,4,4a,5,7,8-hexahydro-2H-naphthalene-1,6-dione with MolForge

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Related Compounds

(3aR,7aS)-7a-ethyl-2,3,3a,4,6,7-hexahydroindene-1,5-dione
CID 102589367
(4aR,10aS)-7-hydroxy-4a-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one
CID 68581610
13-hydroxy-2-propyltricyclo[9.4.0.02,7]pentadeca-1(11),6,12,14-tetraen-5-one;13-hydroxy-2-propyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-5-one
CID 161164351
8a-ethyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-1,8-dione
CID 586685
(1S,5R)-5-(3-chloropropyl)bicyclo[3.2.0]heptan-6-one
CID 11106076
(1S,5R)-5-(3-iodopropyl)bicyclo[3.2.0]heptan-6-one
CID 11129599
(5S)-5-cyclohexyl-5-prop-2-enylcycloheptane-1,4-dione
CID 102087938
(3S)-3-hexylcyclohexan-1-one
CID 15091678
3-octylcyclohexan-1-one
CID 11830718
2-octyl-2-(2-oxocycloheptyl)cycloheptan-1-one
CID 70469533
butane;cyclobutanone
CID 158137998
2-ethyl-2-methylcyclooctane-1,5-dione
CID 141347991

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-8a-propyl-3,4,4a,5,7,8-hexahydro-2H-naphthalene-1,6-dione?
The IUPAC name of (4aR,8aS)-8a-propyl-3,4,4a,5,7,8-hexahydro-2H-naphthalene-1,6-dione (CID 102589366) is (4aR,8aS)-8a-propyl-3,4,4a,5,7,8-hexahydro-2H-naphthalene-1,6-dione.
What is the SMILES notation for (4aR,8aS)-8a-propyl-3,4,4a,5,7,8-hexahydro-2H-naphthalene-1,6-dione?
The canonical SMILES for (4aR,8aS)-8a-propyl-3,4,4a,5,7,8-hexahydro-2H-naphthalene-1,6-dione is CCC[C@]12CCC(=O)C[C@H]1CCCC2=O.
What is the InChIKey of (4aR,8aS)-8a-propyl-3,4,4a,5,7,8-hexahydro-2H-naphthalene-1,6-dione?
The InChIKey is QDNNJZDVJZCEKR-MFKMUULPSA-N. The full InChI is InChI=1S/C13H20O2/c1-2-7-13-8-6-11(14)9-10(13)4-3-5-12(13)15/h10H,2-9H2,1H3/t10-,13+/m1/s1.
What are the key properties of (4aR,8aS)-8a-propyl-3,4,4a,5,7,8-hexahydro-2H-naphthalene-1,6-dione?
(4aR,8aS)-8a-propyl-3,4,4a,5,7,8-hexahydro-2H-naphthalene-1,6-dione has a molecular weight of 208.30 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-8a-propyl-3,4,4a,5,7,8-hexahydro-2H-naphthalene-1,6-dione is sourced from PubChem (CID 102589366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).