(1S,5R)-6-methylbicyclo[3.1.1]heptane-3-carbaldehyde

C9H14O — CID 88935864

IUPAC(1S,5R)-6-methylbicyclo[3.1.1]heptane-3-carbaldehyde
SMILESCC1[C@@H]2CC(C=O)C[C@H]1C2
InChIInChI=1S/C9H14O/c1-6-8-2-7(5-10)3-9(6)4-8/h5-9H,2-4H2,1H3/t6?,7?,8-,9+
InChIKeyRMZXHUJTTDUNNU-WZENYGAOSA-N
MW138.21 g/mol
LogP1.87
Rot. Bonds1

About (1S,5R)-6-methylbicyclo[3.1.1]heptane-3-carbaldehyde

(1S,5R)-6-methylbicyclo[3.1.1]heptane-3-carbaldehyde (PubChem CID 88935864) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is (1S,5R)-6-methylbicyclo[3.1.1]heptane-3-carbaldehyde.

Molecular Properties

Compound Name(1S,5R)-6-methylbicyclo[3.1.1]heptane-3-carbaldehyde
PubChem CID88935864
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name(1S,5R)-6-methylbicyclo[3.1.1]heptane-3-carbaldehyde
SMILESCC1[C@@H]2CC(C=O)C[C@H]1C2
InChIInChI=1S/C9H14O/c1-6-8-2-7(5-10)3-9(6)4-8/h5-9H,2-4H2,1H3/t6?,7?,8-,9+
InChIKeyRMZXHUJTTDUNNU-WZENYGAOSA-N
XLogP1.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 51.87
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 (1S,5R)-6-methylbicyclo[3.1.1]heptane-3-carbaldehyde?
The IUPAC name of (1S,5R)-6-methylbicyclo[3.1.1]heptane-3-carbaldehyde (CID 88935864) is (1S,5R)-6-methylbicyclo[3.1.1]heptane-3-carbaldehyde.
What is the SMILES notation for (1S,5R)-6-methylbicyclo[3.1.1]heptane-3-carbaldehyde?
The canonical SMILES for (1S,5R)-6-methylbicyclo[3.1.1]heptane-3-carbaldehyde is CC1[C@@H]2CC(C=O)C[C@H]1C2.
What is the InChIKey of (1S,5R)-6-methylbicyclo[3.1.1]heptane-3-carbaldehyde?
The InChIKey is RMZXHUJTTDUNNU-WZENYGAOSA-N. The full InChI is InChI=1S/C9H14O/c1-6-8-2-7(5-10)3-9(6)4-8/h5-9H,2-4H2,1H3/t6?,7?,8-,9+.
What are the key properties of (1S,5R)-6-methylbicyclo[3.1.1]heptane-3-carbaldehyde?
(1S,5R)-6-methylbicyclo[3.1.1]heptane-3-carbaldehyde has a molecular weight of 138.21 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-methylbicyclo[3.1.1]heptane-3-carbaldehyde is sourced from PubChem (CID 88935864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).