3,3-dimethylpentan-2-one;3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol

C20H34O2 — CID 144967307

IUPAC3,3-dimethylpentan-2-one;3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol
SMILESCC1C=C2C=CC(C)C(C)C2C(O)C1.CCC(C)(C)C(C)=O
InChIInChI=1S/C13H20O.C7H14O/c1-8-6-11-5-4-9(2)10(3)13(11)12(14)7-8;1-5-7(3,4)6(2)8/h4-6,8-10,12-14H,7H2,1-3H3;5H2,1-4H3
InChIKeyIUCWXMUWTUVADY-UHFFFAOYSA-N
MW306.49 g/mol
LogP4.78
Rot. Bonds2

About 3,3-dimethylpentan-2-one;3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol

3,3-dimethylpentan-2-one;3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol (PubChem CID 144967307) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is 3,3-dimethylpentan-2-one;3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol.

Molecular Properties

Compound Name3,3-dimethylpentan-2-one;3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol
PubChem CID144967307
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name3,3-dimethylpentan-2-one;3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol
SMILESCC1C=C2C=CC(C)C(C)C2C(O)C1.CCC(C)(C)C(C)=O
InChIInChI=1S/C13H20O.C7H14O/c1-8-6-11-5-4-9(2)10(3)13(11)12(14)7-8;1-5-7(3,4)6(2)8/h4-6,8-10,12-14H,7H2,1-3H3;5H2,1-4H3
InChIKeyIUCWXMUWTUVADY-UHFFFAOYSA-N
XLogP4.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,3-dimethylpentan-2-one;3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol with MolForge

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Related Compounds

[(1S,3R,7R,8S)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 59996496
(7S,8S)-8-ethyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol
CID 71112542
[(3R,7S,8S,8aR)-3,7-dimethyl-8-propyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 130319879
[(1S,3R,7R)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 70955976
[(1S,3R,7S,8S,8aR)-8-[[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]methyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 11784464
(3R,5S)-1-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptane-3,5-diol
CID 59492071
[(1S,3R,7R,8S)-3,7-dimethyl-8-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;[(1S,3R,7R,8S)-3-hydroxy-7-methyl-8-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 159177993
[8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 67356438
7-[8-(4-ethyl-4-methyl-5-oxohexyl)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 142246597
(3R,5R)-7-[(1S,2S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 163551720
(2S)-2-[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-2-methylbutanoic acid
CID 66694447
(1S,3R,7S,8S,8aR)-8-[2-[(4R,6S)-2,2-dimethyl-6-propyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol
CID 59033091

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylpentan-2-one;3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol?
The IUPAC name of 3,3-dimethylpentan-2-one;3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol (CID 144967307) is 3,3-dimethylpentan-2-one;3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol.
What is the SMILES notation for 3,3-dimethylpentan-2-one;3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol?
The canonical SMILES for 3,3-dimethylpentan-2-one;3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol is CC1C=C2C=CC(C)C(C)C2C(O)C1.CCC(C)(C)C(C)=O.
What is the InChIKey of 3,3-dimethylpentan-2-one;3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol?
The InChIKey is IUCWXMUWTUVADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O.C7H14O/c1-8-6-11-5-4-9(2)10(3)13(11)12(14)7-8;1-5-7(3,4)6(2)8/h4-6,8-10,12-14H,7H2,1-3H3;5H2,1-4H3.
What are the key properties of 3,3-dimethylpentan-2-one;3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol?
3,3-dimethylpentan-2-one;3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol has a molecular weight of 306.49 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylpentan-2-one;3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol is sourced from PubChem (CID 144967307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).