(1S,6R)-1,9-dimethyl-5-methylidenebicyclo[4.3.1]dec-8-en-3-one

C13H18O — CID 100932753

IUPAC(1S,6R)-1,9-dimethyl-5-methylidenebicyclo[4.3.1]dec-8-en-3-one
SMILESC=C1CC(=O)C[C@]2(C)C[C@H]1CC=C2C
InChIInChI=1S/C13H18O/c1-9-6-12(14)8-13(3)7-11(9)5-4-10(13)2/h4,11H,1,5-8H2,2-3H3/t11-,13+/m1/s1
InChIKeyJPDKOPLWYJBRRC-YPMHNXCESA-N
MW190.29 g/mol
LogP3.27
Rot. Bonds

About (1S,6R)-1,9-dimethyl-5-methylidenebicyclo[4.3.1]dec-8-en-3-one

(1S,6R)-1,9-dimethyl-5-methylidenebicyclo[4.3.1]dec-8-en-3-one (PubChem CID 100932753) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is (1S,6R)-1,9-dimethyl-5-methylidenebicyclo[4.3.1]dec-8-en-3-one.

Molecular Properties

Compound Name(1S,6R)-1,9-dimethyl-5-methylidenebicyclo[4.3.1]dec-8-en-3-one
PubChem CID100932753
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name(1S,6R)-1,9-dimethyl-5-methylidenebicyclo[4.3.1]dec-8-en-3-one
SMILESC=C1CC(=O)C[C@]2(C)C[C@H]1CC=C2C
InChIInChI=1S/C13H18O/c1-9-6-12(14)8-13(3)7-11(9)5-4-10(13)2/h4,11H,1,5-8H2,2-3H3/t11-,13+/m1/s1
InChIKeyJPDKOPLWYJBRRC-YPMHNXCESA-N
XLogP3.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.27
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

4,6a-dimethyl-5-methylidene-3,3a,4,6-tetrahydro-1H-pentalen-2-one
CID 20645018
(1S,5R)-2-iodo-6-methylidenebicyclo[3.2.1]oct-2-ene-1-carbaldehyde
CID 164674415
5-methyl-5-phenylcyclohexane-1,3-dione
CID 21286276
(5S,6S)-6-tert-butyl-9-methyl-2-oxaspiro[4.4]non-8-en-3-one
CID 101227694
4-methyl-4-[4-(1-methyl-3,5-dioxocyclohexyl)phenyl]oxane-2,6-dione
CID 89182206
bis(5,5-dimethylcyclohexane-1,3-dione);sulfane
CID 68519610
(4S)-1,5,5-trimethyl-4-(nitrosomethyl)cyclopentene
CID 163857064
4,4,6-trimethyl-1,3-dihydronaphthalen-2-one
CID 10997784
2-[(1S,5R)-1,2-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetic acid
CID 15433129
5,7-dimethyl-2-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 142766230
5-methyl-5-pyridin-2-ylcyclohexane-1,3-dione
CID 149038728
2,6,6-trimethylbicyclo[3.1.1]hept-2-ene-1-carbothialdehyde
CID 142672744

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-1,9-dimethyl-5-methylidenebicyclo[4.3.1]dec-8-en-3-one?
The IUPAC name of (1S,6R)-1,9-dimethyl-5-methylidenebicyclo[4.3.1]dec-8-en-3-one (CID 100932753) is (1S,6R)-1,9-dimethyl-5-methylidenebicyclo[4.3.1]dec-8-en-3-one.
What is the SMILES notation for (1S,6R)-1,9-dimethyl-5-methylidenebicyclo[4.3.1]dec-8-en-3-one?
The canonical SMILES for (1S,6R)-1,9-dimethyl-5-methylidenebicyclo[4.3.1]dec-8-en-3-one is C=C1CC(=O)C[C@]2(C)C[C@H]1CC=C2C.
What is the InChIKey of (1S,6R)-1,9-dimethyl-5-methylidenebicyclo[4.3.1]dec-8-en-3-one?
The InChIKey is JPDKOPLWYJBRRC-YPMHNXCESA-N. The full InChI is InChI=1S/C13H18O/c1-9-6-12(14)8-13(3)7-11(9)5-4-10(13)2/h4,11H,1,5-8H2,2-3H3/t11-,13+/m1/s1.
What are the key properties of (1S,6R)-1,9-dimethyl-5-methylidenebicyclo[4.3.1]dec-8-en-3-one?
(1S,6R)-1,9-dimethyl-5-methylidenebicyclo[4.3.1]dec-8-en-3-one has a molecular weight of 190.29 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-1,9-dimethyl-5-methylidenebicyclo[4.3.1]dec-8-en-3-one is sourced from PubChem (CID 100932753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).