1,6a-dimethyl-1,3,3a,4,5,6-hexahydropentalen-2-one

C10H16O — CID 67388384

IUPAC1,6a-dimethyl-1,3,3a,4,5,6-hexahydropentalen-2-one
SMILESCC1C(=O)CC2CCCC21C
InChIInChI=1S/C10H16O/c1-7-9(11)6-8-4-3-5-10(7,8)2/h7-8H,3-6H2,1-2H3
InChIKeyBXGKRKLTVGOIPL-UHFFFAOYSA-N
MW152.24 g/mol
LogP2.40
Rot. Bonds

About 1,6a-dimethyl-1,3,3a,4,5,6-hexahydropentalen-2-one

1,6a-dimethyl-1,3,3a,4,5,6-hexahydropentalen-2-one (PubChem CID 67388384) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is 1,6a-dimethyl-1,3,3a,4,5,6-hexahydropentalen-2-one.

Molecular Properties

Compound Name1,6a-dimethyl-1,3,3a,4,5,6-hexahydropentalen-2-one
PubChem CID67388384
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name1,6a-dimethyl-1,3,3a,4,5,6-hexahydropentalen-2-one
SMILESCC1C(=O)CC2CCCC21C
InChIInChI=1S/C10H16O/c1-7-9(11)6-8-4-3-5-10(7,8)2/h7-8H,3-6H2,1-2H3
InChIKeyBXGKRKLTVGOIPL-UHFFFAOYSA-N
XLogP2.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(5R,8S,9S,10S,13R,14R)-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 125028492
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 99566283
(5S,8R,9S,10R,13R,14R)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 11867989
10,13-dimethyl-17-propyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 145410563
(3aR,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59084008
molecular hydrogen;propan-2-ol;(2R,5S,9S,10S,13S,14S)-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 156740995
(4aR,8S,8aR)-8,8a-dimethyl-4,4a,5,6,7,8-hexahydro-1H-isochromen-3-one
CID 162402473
(8R,9S,10S,13S,14S,17S)-2,17-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 67464481
(5S)-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 143298667
1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
CID 142927693
ethane;(17R)-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 145403388
2-(10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)acetic acid
CID 142450699

Frequently Asked Questions

What is the IUPAC name of 1,6a-dimethyl-1,3,3a,4,5,6-hexahydropentalen-2-one?
The IUPAC name of 1,6a-dimethyl-1,3,3a,4,5,6-hexahydropentalen-2-one (CID 67388384) is 1,6a-dimethyl-1,3,3a,4,5,6-hexahydropentalen-2-one.
What is the SMILES notation for 1,6a-dimethyl-1,3,3a,4,5,6-hexahydropentalen-2-one?
The canonical SMILES for 1,6a-dimethyl-1,3,3a,4,5,6-hexahydropentalen-2-one is CC1C(=O)CC2CCCC21C.
What is the InChIKey of 1,6a-dimethyl-1,3,3a,4,5,6-hexahydropentalen-2-one?
The InChIKey is BXGKRKLTVGOIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O/c1-7-9(11)6-8-4-3-5-10(7,8)2/h7-8H,3-6H2,1-2H3.
What are the key properties of 1,6a-dimethyl-1,3,3a,4,5,6-hexahydropentalen-2-one?
1,6a-dimethyl-1,3,3a,4,5,6-hexahydropentalen-2-one has a molecular weight of 152.24 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6a-dimethyl-1,3,3a,4,5,6-hexahydropentalen-2-one is sourced from PubChem (CID 67388384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).