(3R,4S)-3-hydroxy-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde

C10H14O2 — CID 102065501

IUPAC(3R,4S)-3-hydroxy-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde
SMILESC=C(C)[C@@H]1CCC(C=O)=C[C@H]1O
InChIInChI=1S/C10H14O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h5-6,9-10,12H,1,3-4H2,2H3/t9-,10+/m0/s1
InChIKeyCGYLWHVYZDSTDR-VHSXEESVSA-N
MW166.22 g/mol
LogP1.46
Rot. Bonds2

About (3R,4S)-3-hydroxy-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde

(3R,4S)-3-hydroxy-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde (PubChem CID 102065501) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (3R,4S)-3-hydroxy-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name(3R,4S)-3-hydroxy-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde
PubChem CID102065501
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(3R,4S)-3-hydroxy-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde
SMILESC=C(C)[C@@H]1CCC(C=O)=C[C@H]1O
InChIInChI=1S/C10H14O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h5-6,9-10,12H,1,3-4H2,2H3/t9-,10+/m0/s1
InChIKeyCGYLWHVYZDSTDR-VHSXEESVSA-N
XLogP1.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-hydroxy-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde?
The IUPAC name of (3R,4S)-3-hydroxy-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde (CID 102065501) is (3R,4S)-3-hydroxy-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde.
What is the SMILES notation for (3R,4S)-3-hydroxy-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde?
The canonical SMILES for (3R,4S)-3-hydroxy-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde is C=C(C)[C@@H]1CCC(C=O)=C[C@H]1O.
What is the InChIKey of (3R,4S)-3-hydroxy-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde?
The InChIKey is CGYLWHVYZDSTDR-VHSXEESVSA-N. The full InChI is InChI=1S/C10H14O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h5-6,9-10,12H,1,3-4H2,2H3/t9-,10+/m0/s1.
What are the key properties of (3R,4S)-3-hydroxy-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde?
(3R,4S)-3-hydroxy-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde has a molecular weight of 166.22 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-hydroxy-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 102065501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).