(3aR,6aS)-4,4,6a-trimethyl-3aH-pentalen-1-one

C11H14O — CID 162402216

IUPAC(3aR,6aS)-4,4,6a-trimethyl-3aH-pentalen-1-one
SMILESCC1(C)C=C[C@]2(C)C(=O)C=C[C@H]12
InChIInChI=1S/C11H14O/c1-10(2)6-7-11(3)8(10)4-5-9(11)12/h4-8H,1-3H3/t8-,11+/m1/s1
InChIKeyUYAPEPGSLOIEKZ-KCJUWKMLSA-N
MW162.23 g/mol
LogP2.34
Rot. Bonds

About (3aR,6aS)-4,4,6a-trimethyl-3aH-pentalen-1-one

(3aR,6aS)-4,4,6a-trimethyl-3aH-pentalen-1-one (PubChem CID 162402216) has the molecular formula C11H14O and a molecular weight of 162.23 g/mol. Its IUPAC name is (3aR,6aS)-4,4,6a-trimethyl-3aH-pentalen-1-one.

Molecular Properties

Compound Name(3aR,6aS)-4,4,6a-trimethyl-3aH-pentalen-1-one
PubChem CID162402216
Molecular FormulaC11H14O
Molecular Weight162.23 g/mol
Exact Mass162.10
IUPAC Name(3aR,6aS)-4,4,6a-trimethyl-3aH-pentalen-1-one
SMILESCC1(C)C=C[C@]2(C)C(=O)C=C[C@H]12
InChIInChI=1S/C11H14O/c1-10(2)6-7-11(3)8(10)4-5-9(11)12/h4-8H,1-3H3/t8-,11+/m1/s1
InChIKeyUYAPEPGSLOIEKZ-KCJUWKMLSA-N
XLogP2.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4,6,6-trimethylcyclohex-2-en-1-one
CID 10920581
(1R,5S)-1-methoxybicyclo[3.2.0]hepta-3,6-dien-2-one
CID 12936375
(1R,5S)-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 23310174
2,2,6-trimethyltricyclo[4.3.0.01,3]non-4-en-7-one
CID 577061
2,2,7,7-tetramethylbicyclo[3.2.0]hept-3-en-6-one
CID 130037359
(2,2-dimethyl-5-oxocyclopent-3-en-1-yl)-dimethylsulfanium
CID 23535022
1-propan-2-yloxybicyclo[3.2.0]hepta-3,6-dien-2-one
CID 101027128
[(2S)-6,6-dimethyl-5-oxo-2H-pyran-2-yl] 2-methylpropanoate
CID 166439758
5,5,6,6-tetramethylpyran-2-one
CID 141046909
4-tert-butyl-4-fluorocyclohexa-2,5-dien-1-one
CID 12969847
1,8a-dimethyl-1H-naphthalene
CID 142600309
4-hydroxy-4-methyl-3a,6a-dihydropentalen-1-one
CID 72814704

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-4,4,6a-trimethyl-3aH-pentalen-1-one?
The IUPAC name of (3aR,6aS)-4,4,6a-trimethyl-3aH-pentalen-1-one (CID 162402216) is (3aR,6aS)-4,4,6a-trimethyl-3aH-pentalen-1-one.
What is the SMILES notation for (3aR,6aS)-4,4,6a-trimethyl-3aH-pentalen-1-one?
The canonical SMILES for (3aR,6aS)-4,4,6a-trimethyl-3aH-pentalen-1-one is CC1(C)C=C[C@]2(C)C(=O)C=C[C@H]12.
What is the InChIKey of (3aR,6aS)-4,4,6a-trimethyl-3aH-pentalen-1-one?
The InChIKey is UYAPEPGSLOIEKZ-KCJUWKMLSA-N. The full InChI is InChI=1S/C11H14O/c1-10(2)6-7-11(3)8(10)4-5-9(11)12/h4-8H,1-3H3/t8-,11+/m1/s1.
What are the key properties of (3aR,6aS)-4,4,6a-trimethyl-3aH-pentalen-1-one?
(3aR,6aS)-4,4,6a-trimethyl-3aH-pentalen-1-one has a molecular weight of 162.23 g/mol, XLogP of 2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-4,4,6a-trimethyl-3aH-pentalen-1-one is sourced from PubChem (CID 162402216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).