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

C14H20O — CID 102321834

IUPAC(1S,2S,3S,4R)-3-cyclohexylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde
SMILESO=C[C@@H]1[C@@H](C2CCCCC2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C14H20O/c15-9-13-11-6-7-12(8-11)14(13)10-4-2-1-3-5-10/h6-7,9-14H,1-5,8H2/t11-,12+,13+,14+/m1/s1
InChIKeyVTMJTFQXDFPPDR-RFGFWPKPSA-N
MW204.31 g/mol
LogP3.20
Rot. Bonds2

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

(1S,2S,3S,4R)-3-cyclohexylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde (PubChem CID 102321834) has the molecular formula C14H20O and a molecular weight of 204.31 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-cyclohexylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,3S,4R)-3-cyclohexylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde
PubChem CID102321834
Molecular FormulaC14H20O
Molecular Weight204.31 g/mol
Exact Mass204.15
IUPAC Name(1S,2S,3S,4R)-3-cyclohexylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde
SMILESO=C[C@@H]1[C@@H](C2CCCCC2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C14H20O/c15-9-13-11-6-7-12(8-11)14(13)10-4-2-1-3-5-10/h6-7,9-14H,1-5,8H2/t11-,12+,13+,14+/m1/s1
InChIKeyVTMJTFQXDFPPDR-RFGFWPKPSA-N
XLogP3.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 53.20
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

(2S,3R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbaldehyde
CID 152840581
9-cyclooctyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 172816215
hexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadeca-6,13-diene
CID 100957910
5-cyclohexyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile
CID 139711732
(2S,3R)-3-ethylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 130985593
3-formylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 22620607
tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-diene
CID 521932
(1R,2R,3S,4S,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbaldehyde
CID 130969396
propyl (1S,2R,3R,4R)-3-cyclohexylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10563458
(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde
CID 11629689
4-cycloheptylcyclohexane-1-carbaldehyde
CID 118360341
trans-(1S,2R)-2-cyclohexylcyclopropane-1-carbaldehyde
CID 11423697

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-3-cyclohexylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
The IUPAC name of (1S,2S,3S,4R)-3-cyclohexylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde (CID 102321834) is (1S,2S,3S,4R)-3-cyclohexylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde.
What is the SMILES notation for (1S,2S,3S,4R)-3-cyclohexylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
The canonical SMILES for (1S,2S,3S,4R)-3-cyclohexylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde is O=C[C@@H]1[C@@H](C2CCCCC2)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2S,3S,4R)-3-cyclohexylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
The InChIKey is VTMJTFQXDFPPDR-RFGFWPKPSA-N. The full InChI is InChI=1S/C14H20O/c15-9-13-11-6-7-12(8-11)14(13)10-4-2-1-3-5-10/h6-7,9-14H,1-5,8H2/t11-,12+,13+,14+/m1/s1.
What are the key properties of (1S,2S,3S,4R)-3-cyclohexylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
(1S,2S,3S,4R)-3-cyclohexylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde has a molecular weight of 204.31 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-3-cyclohexylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde is sourced from PubChem (CID 102321834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).