(5S)-3-methyl-6-oxobicyclo[3.3.1]nonane-3-carbaldehyde

C11H16O2 — CID 163546400

IUPAC(5S)-3-methyl-6-oxobicyclo[3.3.1]nonane-3-carbaldehyde
SMILESCC1(C=O)CC2CCC(=O)[C@@H](C2)C1
InChIInChI=1S/C11H16O2/c1-11(7-12)5-8-2-3-10(13)9(4-8)6-11/h7-9H,2-6H2,1H3/t8?,9-,11?/m0/s1
InChIKeyFFJZMNAAWZHYER-YUCVTWSNSA-N
MW180.25 g/mol
LogP1.97
Rot. Bonds1

About (5S)-3-methyl-6-oxobicyclo[3.3.1]nonane-3-carbaldehyde

(5S)-3-methyl-6-oxobicyclo[3.3.1]nonane-3-carbaldehyde (PubChem CID 163546400) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (5S)-3-methyl-6-oxobicyclo[3.3.1]nonane-3-carbaldehyde.

Molecular Properties

Compound Name(5S)-3-methyl-6-oxobicyclo[3.3.1]nonane-3-carbaldehyde
PubChem CID163546400
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(5S)-3-methyl-6-oxobicyclo[3.3.1]nonane-3-carbaldehyde
SMILESCC1(C=O)CC2CCC(=O)[C@@H](C2)C1
InChIInChI=1S/C11H16O2/c1-11(7-12)5-8-2-3-10(13)9(4-8)6-11/h7-9H,2-6H2,1H3/t8?,9-,11?/m0/s1
InChIKeyFFJZMNAAWZHYER-YUCVTWSNSA-N
XLogP1.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,3S)-1,3-dimethyl-4-oxocyclopentane-1-carbaldehyde
CID 99995687
(1R)-1-methyl-3-oxocyclopentane-1-carbaldehyde
CID 11007903
1-methyl-3,5-dioxo-4-(2-oxopropyl)cyclohexane-1-carbaldehyde
CID 91091948
(1S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one
CID 58065052
(1R,2S,7R,10S)-2-methyltetracyclo[10.3.1.01,10.02,7]hexadecane-4,6,13-trione
CID 11054878
(1R,4R,8S)-4,10,10-trimethyl-7-methylidenebicyclo[6.2.0]decane-4-carbaldehyde
CID 162391180
(1R,2R,4S)-2-methyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde
CID 15599975
diethyl 4-oxobicyclo[3.2.1]octane-6,6-dicarboxylate
CID 146163835
bicyclo[3.3.2]decane-2,7-dione
CID 85344457
(1R,4S,6S)-4,12,12-trimethyltricyclo[8.2.0.04,6]dodecan-9-one
CID 90336150
4,6a,6b,8a,11,11,14a-heptamethyl-3-oxo-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carbaldehyde
CID 587581
(1S)-2,2-dimethyl-5-oxocyclohexane-1-carbaldehyde
CID 45083822

Frequently Asked Questions

What is the IUPAC name of (5S)-3-methyl-6-oxobicyclo[3.3.1]nonane-3-carbaldehyde?
The IUPAC name of (5S)-3-methyl-6-oxobicyclo[3.3.1]nonane-3-carbaldehyde (CID 163546400) is (5S)-3-methyl-6-oxobicyclo[3.3.1]nonane-3-carbaldehyde.
What is the SMILES notation for (5S)-3-methyl-6-oxobicyclo[3.3.1]nonane-3-carbaldehyde?
The canonical SMILES for (5S)-3-methyl-6-oxobicyclo[3.3.1]nonane-3-carbaldehyde is CC1(C=O)CC2CCC(=O)[C@@H](C2)C1.
What is the InChIKey of (5S)-3-methyl-6-oxobicyclo[3.3.1]nonane-3-carbaldehyde?
The InChIKey is FFJZMNAAWZHYER-YUCVTWSNSA-N. The full InChI is InChI=1S/C11H16O2/c1-11(7-12)5-8-2-3-10(13)9(4-8)6-11/h7-9H,2-6H2,1H3/t8?,9-,11?/m0/s1.
What are the key properties of (5S)-3-methyl-6-oxobicyclo[3.3.1]nonane-3-carbaldehyde?
(5S)-3-methyl-6-oxobicyclo[3.3.1]nonane-3-carbaldehyde has a molecular weight of 180.25 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-methyl-6-oxobicyclo[3.3.1]nonane-3-carbaldehyde is sourced from PubChem (CID 163546400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).