(1S,4S)-1,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde

C11H16O2 — CID 134987418

IUPAC(1S,4S)-1,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde
SMILESCC1(C)[C@@H]2CC[C@@]1(C)C(C=O)C2=O
InChIInChI=1S/C11H16O2/c1-10(2)7-4-5-11(10,3)8(6-12)9(7)13/h6-8H,4-5H2,1-3H3/t7-,8?,11+/m1/s1
InChIKeyUJGCHJHDLSGTSP-CKAYBYEFSA-N
MW180.25 g/mol
LogP1.83
Rot. Bonds1

About (1S,4S)-1,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde

(1S,4S)-1,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde (PubChem CID 134987418) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (1S,4S)-1,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde.

Molecular Properties

Compound Name(1S,4S)-1,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde
PubChem CID134987418
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(1S,4S)-1,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde
SMILESCC1(C)[C@@H]2CC[C@@]1(C)C(C=O)C2=O
InChIInChI=1S/C11H16O2/c1-10(2)7-4-5-11(10,3)8(6-12)9(7)13/h6-8H,4-5H2,1-3H3/t7-,8?,11+/m1/s1
InChIKeyUJGCHJHDLSGTSP-CKAYBYEFSA-N
XLogP1.83
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 ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(1R,4R)-3,4,7,7-tetramethylbicyclo[2.2.1]heptan-2-one
CID 130754394
1,7,7-trimethyl-3-[[2-[(1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methylideneamino]phenyl]iminomethyl]bicyclo[2.2.1]heptan-2-one
CID 6612016
[2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium chloride
CID 11010769
(1S,3S,4R)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 51420386
3,3-dimethyl-2-oxocyclopentane-1-carbaldehyde
CID 79857887
(1R,2S,5R,8S)-1,5,11,11-tetramethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one
CID 11031420
(1S,3S,4R)-4,7,7-trimethyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[2.2.1]heptan-2-one
CID 51426530
6-methyl-2-[[(1R,2R,4R)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyridine-3-carbonitrile
CID 98152572
(1R,3S,4R)-4,7,7-trimethyl-3-[6-methyl-2-[[(1R,2R,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyrimidin-4-yl]sulfanylbicyclo[2.2.1]heptan-2-one
CID 98152570
4-methyl-2-[[(1S,2R,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]-1H-pyrimidin-6-one
CID 136883863
(1S)-2,2-dimethyl-5-oxocyclohexane-1-carbaldehyde
CID 45083822
(1R,3Z,4R)-1,7,7-trimethyl-3-[(2Z)-2-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethylidene]bicyclo[2.2.1]heptan-2-one
CID 98103030

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-1,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde?
The IUPAC name of (1S,4S)-1,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde (CID 134987418) is (1S,4S)-1,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde.
What is the SMILES notation for (1S,4S)-1,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde?
The canonical SMILES for (1S,4S)-1,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde is CC1(C)[C@@H]2CC[C@@]1(C)C(C=O)C2=O.
What is the InChIKey of (1S,4S)-1,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde?
The InChIKey is UJGCHJHDLSGTSP-CKAYBYEFSA-N. The full InChI is InChI=1S/C11H16O2/c1-10(2)7-4-5-11(10,3)8(6-12)9(7)13/h6-8H,4-5H2,1-3H3/t7-,8?,11+/m1/s1.
What are the key properties of (1S,4S)-1,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde?
(1S,4S)-1,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde has a molecular weight of 180.25 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-1,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde is sourced from PubChem (CID 134987418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).