4-(hydroxymethyl)-1-methoxycyclohexane-1-carbaldehyde

C9H16O3 — CID 151085712

IUPAC4-(hydroxymethyl)-1-methoxycyclohexane-1-carbaldehyde
SMILESCOC1(C=O)CCC(CO)CC1
InChIInChI=1S/C9H16O3/c1-12-9(7-11)4-2-8(6-10)3-5-9/h7-8,10H,2-6H2,1H3
InChIKeyMLBGUQHSDQOGDB-UHFFFAOYSA-N
MW172.22 g/mol
LogP0.75
Rot. Bonds3

About 4-(hydroxymethyl)-1-methoxycyclohexane-1-carbaldehyde

4-(hydroxymethyl)-1-methoxycyclohexane-1-carbaldehyde (PubChem CID 151085712) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 4-(hydroxymethyl)-1-methoxycyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-(hydroxymethyl)-1-methoxycyclohexane-1-carbaldehyde
PubChem CID151085712
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name4-(hydroxymethyl)-1-methoxycyclohexane-1-carbaldehyde
SMILESCOC1(C=O)CCC(CO)CC1
InChIInChI=1S/C9H16O3/c1-12-9(7-11)4-2-8(6-10)3-5-9/h7-8,10H,2-6H2,1H3
InChIKeyMLBGUQHSDQOGDB-UHFFFAOYSA-N
XLogP0.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.75
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-(hydroxymethyl)-1-methoxycyclohexane-1-carbaldehyde?
The IUPAC name of 4-(hydroxymethyl)-1-methoxycyclohexane-1-carbaldehyde (CID 151085712) is 4-(hydroxymethyl)-1-methoxycyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-(hydroxymethyl)-1-methoxycyclohexane-1-carbaldehyde?
The canonical SMILES for 4-(hydroxymethyl)-1-methoxycyclohexane-1-carbaldehyde is COC1(C=O)CCC(CO)CC1.
What is the InChIKey of 4-(hydroxymethyl)-1-methoxycyclohexane-1-carbaldehyde?
The InChIKey is MLBGUQHSDQOGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-12-9(7-11)4-2-8(6-10)3-5-9/h7-8,10H,2-6H2,1H3.
What are the key properties of 4-(hydroxymethyl)-1-methoxycyclohexane-1-carbaldehyde?
4-(hydroxymethyl)-1-methoxycyclohexane-1-carbaldehyde has a molecular weight of 172.22 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-1-methoxycyclohexane-1-carbaldehyde is sourced from PubChem (CID 151085712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).