(1R,2R,3S,4S)-2,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde

C10H14O — CID 97303149

IUPAC(1R,2R,3S,4S)-2,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde
SMILESC[C@H]1[C@@H]2C=C[C@@H](C2)[C@]1(C)C=O
InChIInChI=1S/C10H14O/c1-7-8-3-4-9(5-8)10(7,2)6-11/h3-4,6-9H,5H2,1-2H3/t7-,8+,9-,10+/m0/s1
InChIKeyMWIMNADEOQZXBT-QCLAVDOMSA-N
MW150.22 g/mol
LogP2.03
Rot. Bonds1

About (1R,2R,3S,4S)-2,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde

(1R,2R,3S,4S)-2,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde (PubChem CID 97303149) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is (1R,2R,3S,4S)-2,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde.

Molecular Properties

Compound Name(1R,2R,3S,4S)-2,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde
PubChem CID97303149
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name(1R,2R,3S,4S)-2,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde
SMILESC[C@H]1[C@@H]2C=C[C@@H](C2)[C@]1(C)C=O
InChIInChI=1S/C10H14O/c1-7-8-3-4-9(5-8)10(7,2)6-11/h3-4,6-9H,5H2,1-2H3/t7-,8+,9-,10+/m0/s1
InChIKeyMWIMNADEOQZXBT-QCLAVDOMSA-N
XLogP2.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3R,4R)-2,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 134923149
(1S,2R,3R,4R)-2,3-dimethylbicyclo[2.2.1]hept-5-en-2-ol
CID 134875141
2,2,4-trimethyl-3-methylidenebicyclo[3.2.1]oct-6-ene
CID 12616171
3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbonyl chloride
CID 19102317
(1R,2S,3S,4R)-2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 98532182
1-(3,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)-4-methylpent-2-en-1-one
CID 54443535
(1S,2S,6S,7R)-2-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98044048
(2S,3R)-3-(hydroxymethyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 130884529
2,4-dimethylbicyclo[3.2.2]non-6-en-3-one
CID 15922304
2,4,6-trimethyl-1,3-dithiane-2-carbaldehyde
CID 154126489
2-ethenyl-4-methyltricyclo[6.2.1.02,7]undec-9-ene
CID 54545280
dimethyl 2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 13003697

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S)-2,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
The IUPAC name of (1R,2R,3S,4S)-2,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde (CID 97303149) is (1R,2R,3S,4S)-2,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde.
What is the SMILES notation for (1R,2R,3S,4S)-2,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
The canonical SMILES for (1R,2R,3S,4S)-2,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde is C[C@H]1[C@@H]2C=C[C@@H](C2)[C@]1(C)C=O.
What is the InChIKey of (1R,2R,3S,4S)-2,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
The InChIKey is MWIMNADEOQZXBT-QCLAVDOMSA-N. The full InChI is InChI=1S/C10H14O/c1-7-8-3-4-9(5-8)10(7,2)6-11/h3-4,6-9H,5H2,1-2H3/t7-,8+,9-,10+/m0/s1.
What are the key properties of (1R,2R,3S,4S)-2,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
(1R,2R,3S,4S)-2,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde has a molecular weight of 150.22 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S)-2,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde is sourced from PubChem (CID 97303149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).