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

C11H16O — CID 101051238

IUPAC(1S,2S,3S,4R)-3-propylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde
SMILESCCC[C@@H]1[C@@H](C=O)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C11H16O/c1-2-3-10-8-4-5-9(6-8)11(10)7-12/h4-5,7-11H,2-3,6H2,1H3/t8-,9+,10-,11-/m0/s1
InChIKeyRPJGEHBYOXRURE-VLEAKVRGSA-N
MW164.25 g/mol
LogP2.42
Rot. Bonds3

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

(1S,2S,3S,4R)-3-propylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde (PubChem CID 101051238) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-propylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,3S,4R)-3-propylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde
PubChem CID101051238
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(1S,2S,3S,4R)-3-propylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde
SMILESCCC[C@@H]1[C@@H](C=O)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C11H16O/c1-2-3-10-8-4-5-9(6-8)11(10)7-12/h4-5,7-11H,2-3,6H2,1H3/t8-,9+,10-,11-/m0/s1
InChIKeyRPJGEHBYOXRURE-VLEAKVRGSA-N
XLogP2.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.42
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

3-Cyclohexene-1-carboxaldehyde, 4-(4-methyl-3-penten-1-yl)-
CID 93199
1-p-Menthen-9-al
CID 520440
5-Isopropenyl-cis-2-methylcyclopentane-1-carboxaldehyde, cis-
CID 62095
3-Cyclohexene-1-propanal, beta,4-dimethyl-
CID 110923
Bicyclo(2.2.1)hept-5-ene-2-carboxaldehyde
CID 95117
3-Cyclohexene-1-carboxaldehyde, 3-(4-methyl-3-penten-1-yl)-
CID 103649
p-Menth-3-en-7-al
CID 15601950
2-Methyl-5-(1-methylethenyl)cyclopentanecarboxaldehyde
CID 102684
3-Propylbicyclo(2.2.1)hept-5-ene-2-carbaldehyde
CID 161993
3-[(4R)-4-(propan-2-yl)cyclohex-1-en-1-yl]propanal
CID 86680876
1-(3,3-Dimethylbicyclo(2.2.1)hept-5-en-2-yl)ethan-1-one
CID 162511
alpha,4-Dimethyl-1-cyclohexene-1-acetaldehyde
CID 88425666

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-3-propylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
The IUPAC name of (1S,2S,3S,4R)-3-propylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde (CID 101051238) is (1S,2S,3S,4R)-3-propylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde.
What is the SMILES notation for (1S,2S,3S,4R)-3-propylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
The canonical SMILES for (1S,2S,3S,4R)-3-propylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde is CCC[C@@H]1[C@@H](C=O)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1S,2S,3S,4R)-3-propylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
The InChIKey is RPJGEHBYOXRURE-VLEAKVRGSA-N. The full InChI is InChI=1S/C11H16O/c1-2-3-10-8-4-5-9(6-8)11(10)7-12/h4-5,7-11H,2-3,6H2,1H3/t8-,9+,10-,11-/m0/s1.
What are the key properties of (1S,2S,3S,4R)-3-propylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
(1S,2S,3S,4R)-3-propylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde has a molecular weight of 164.25 g/mol, XLogP of 2.42, 3 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-propylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde is sourced from PubChem (CID 101051238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).