(6aR)-3-(2-methylpropoxy)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one

C12H18O2 — CID 143749112

IUPAC(6aR)-3-(2-methylpropoxy)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
SMILESCC(C)COC1=CC(=O)[C@@H]2CCCC12
InChIInChI=1S/C12H18O2/c1-8(2)7-14-12-6-11(13)9-4-3-5-10(9)12/h6,8-10H,3-5,7H2,1-2H3/t9-,10?/m1/s1
InChIKeyGGEGWPLWPLGNPY-YHMJZVADSA-N
MW194.27 g/mol
LogP2.54
Rot. Bonds3

About (6aR)-3-(2-methylpropoxy)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one

(6aR)-3-(2-methylpropoxy)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one (PubChem CID 143749112) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (6aR)-3-(2-methylpropoxy)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one.

Molecular Properties

Compound Name(6aR)-3-(2-methylpropoxy)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
PubChem CID143749112
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(6aR)-3-(2-methylpropoxy)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
SMILESCC(C)COC1=CC(=O)[C@@H]2CCCC12
InChIInChI=1S/C12H18O2/c1-8(2)7-14-12-6-11(13)9-4-3-5-10(9)12/h6,8-10H,3-5,7H2,1-2H3/t9-,10?/m1/s1
InChIKeyGGEGWPLWPLGNPY-YHMJZVADSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-Butyl-3-methoxy-2-cyclopenten-1-one
CID 574327
(4R,5R)-3-methoxy-4,5-dipropylcyclopent-2-en-1-one
CID 14068210
1-[(3aS,6aS)-2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-yl]ethanone
CID 93498835
2-Cyclopenten-1-one, 4-butyl-3-methoxy-
CID 573931
(1R,6R)-4-methoxy-6,9,9-trimethylbicyclo[4.2.1]non-3-en-2-one
CID 10081797
(1R,6R)-5-methoxy-1,9,9-trimethylbicyclo[4.2.1]non-4-en-3-one
CID 10398151
3-ethoxy-4,5,6,7,8,8a-hexahydro-3aH-azulen-1-one
CID 10488062
1-(2-Methyl-3a,4,5,8,9,9a-hexahydrocycloocta[b]furan-3-yl)ethanone
CID 10560215
(4R,5R)-3-methoxy-4,5-dipentylcyclopent-2-en-1-one
CID 21677000
(4R,5R)-4,5-dihexyl-3-methoxycyclopent-2-en-1-one
CID 21677002
(4R,5R)-4,5-diheptyl-3-methoxycyclopent-2-en-1-one
CID 21677004
2-[(E)-but-2-enyl]-3-(hexoxymethyl)cyclopentan-1-one
CID 21511404

Frequently Asked Questions

What is the IUPAC name of (6aR)-3-(2-methylpropoxy)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
The IUPAC name of (6aR)-3-(2-methylpropoxy)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one (CID 143749112) is (6aR)-3-(2-methylpropoxy)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one.
What is the SMILES notation for (6aR)-3-(2-methylpropoxy)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
The canonical SMILES for (6aR)-3-(2-methylpropoxy)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one is CC(C)COC1=CC(=O)[C@@H]2CCCC12.
What is the InChIKey of (6aR)-3-(2-methylpropoxy)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
The InChIKey is GGEGWPLWPLGNPY-YHMJZVADSA-N. The full InChI is InChI=1S/C12H18O2/c1-8(2)7-14-12-6-11(13)9-4-3-5-10(9)12/h6,8-10H,3-5,7H2,1-2H3/t9-,10?/m1/s1.
What are the key properties of (6aR)-3-(2-methylpropoxy)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
(6aR)-3-(2-methylpropoxy)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-3-(2-methylpropoxy)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one is sourced from PubChem (CID 143749112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).