(3R,4R)-3-hydroxy-4-propan-2-ylcyclohexene-1-carbaldehyde

C10H16O2 — CID 91884957

IUPAC(3R,4R)-3-hydroxy-4-propan-2-ylcyclohexene-1-carbaldehyde
SMILESCC(C)[C@H]1CCC(C=O)=C[C@@H]1O
InChIInChI=1S/C10H16O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h5-7,9-10,12H,3-4H2,1-2H3/t9-,10+/m1/s1
InChIKeyZPACRXLIAKZISA-ZJUUUORDSA-N
MW168.24 g/mol
LogP1.54
Rot. Bonds2

About (3R,4R)-3-hydroxy-4-propan-2-ylcyclohexene-1-carbaldehyde

(3R,4R)-3-hydroxy-4-propan-2-ylcyclohexene-1-carbaldehyde (PubChem CID 91884957) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (3R,4R)-3-hydroxy-4-propan-2-ylcyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name(3R,4R)-3-hydroxy-4-propan-2-ylcyclohexene-1-carbaldehyde
PubChem CID91884957
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(3R,4R)-3-hydroxy-4-propan-2-ylcyclohexene-1-carbaldehyde
SMILESCC(C)[C@H]1CCC(C=O)=C[C@@H]1O
InChIInChI=1S/C10H16O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h5-7,9-10,12H,3-4H2,1-2H3/t9-,10+/m1/s1
InChIKeyZPACRXLIAKZISA-ZJUUUORDSA-N
XLogP1.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-hydroxy-4-propan-2-ylcyclohexene-1-carbaldehyde?
The IUPAC name of (3R,4R)-3-hydroxy-4-propan-2-ylcyclohexene-1-carbaldehyde (CID 91884957) is (3R,4R)-3-hydroxy-4-propan-2-ylcyclohexene-1-carbaldehyde.
What is the SMILES notation for (3R,4R)-3-hydroxy-4-propan-2-ylcyclohexene-1-carbaldehyde?
The canonical SMILES for (3R,4R)-3-hydroxy-4-propan-2-ylcyclohexene-1-carbaldehyde is CC(C)[C@H]1CCC(C=O)=C[C@@H]1O.
What is the InChIKey of (3R,4R)-3-hydroxy-4-propan-2-ylcyclohexene-1-carbaldehyde?
The InChIKey is ZPACRXLIAKZISA-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H16O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h5-7,9-10,12H,3-4H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of (3R,4R)-3-hydroxy-4-propan-2-ylcyclohexene-1-carbaldehyde?
(3R,4R)-3-hydroxy-4-propan-2-ylcyclohexene-1-carbaldehyde has a molecular weight of 168.24 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-hydroxy-4-propan-2-ylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 91884957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).