4-hydroxy-3-methoxycyclohexane-1-carbaldehyde

C8H14O3 — CID 10920778

IUPAC4-hydroxy-3-methoxycyclohexane-1-carbaldehyde
SMILESCOC1CC(C=O)CCC1O
InChIInChI=1S/C8H14O3/c1-11-8-4-6(5-9)2-3-7(8)10/h5-8,10H,2-4H2,1H3
InChIKeyDCDFGPPEPDQMPO-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.36
Rot. Bonds2

About 4-hydroxy-3-methoxycyclohexane-1-carbaldehyde

4-hydroxy-3-methoxycyclohexane-1-carbaldehyde (PubChem CID 10920778) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 4-hydroxy-3-methoxycyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-hydroxy-3-methoxycyclohexane-1-carbaldehyde
PubChem CID10920778
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name4-hydroxy-3-methoxycyclohexane-1-carbaldehyde
SMILESCOC1CC(C=O)CCC1O
InChIInChI=1S/C8H14O3/c1-11-8-4-6(5-9)2-3-7(8)10/h5-8,10H,2-4H2,1H3
InChIKeyDCDFGPPEPDQMPO-UHFFFAOYSA-N
XLogP0.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methoxycyclohexane-1-carbaldehyde?
The IUPAC name of 4-hydroxy-3-methoxycyclohexane-1-carbaldehyde (CID 10920778) is 4-hydroxy-3-methoxycyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-hydroxy-3-methoxycyclohexane-1-carbaldehyde?
The canonical SMILES for 4-hydroxy-3-methoxycyclohexane-1-carbaldehyde is COC1CC(C=O)CCC1O.
What is the InChIKey of 4-hydroxy-3-methoxycyclohexane-1-carbaldehyde?
The InChIKey is DCDFGPPEPDQMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-11-8-4-6(5-9)2-3-7(8)10/h5-8,10H,2-4H2,1H3.
What are the key properties of 4-hydroxy-3-methoxycyclohexane-1-carbaldehyde?
4-hydroxy-3-methoxycyclohexane-1-carbaldehyde has a molecular weight of 158.20 g/mol, XLogP of 0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methoxycyclohexane-1-carbaldehyde is sourced from PubChem (CID 10920778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).