(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde

C10H14O — CID 1201529

IUPAC(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde
SMILESCC1(C)[C@H]2CC=C(C=O)[C@@H]1C2
InChIInChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3/t8-,9-/m0/s1
InChIKeyKMRMUZKLFIEVAO-IUCAKERBSA-N
MW150.22 g/mol
LogP2.18
Rot. Bonds1

About (1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde

(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde (PubChem CID 1201529) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is (1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde.

Molecular Properties

Compound Name(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde
PubChem CID1201529
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde
SMILESCC1(C)[C@H]2CC=C(C=O)[C@@H]1C2
InChIInChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3/t8-,9-/m0/s1
InChIKeyKMRMUZKLFIEVAO-IUCAKERBSA-N
XLogP2.18
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 ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde?
The IUPAC name of (1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde (CID 1201529) is (1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde.
What is the SMILES notation for (1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde?
The canonical SMILES for (1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde is CC1(C)[C@H]2CC=C(C=O)[C@@H]1C2.
What is the InChIKey of (1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde?
The InChIKey is KMRMUZKLFIEVAO-IUCAKERBSA-N. The full InChI is InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of (1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde?
(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde has a molecular weight of 150.22 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde is sourced from PubChem (CID 1201529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).