[4-(dihydroxymethyl)cyclohexyl]methanediol;formaldehyde

C9H18O5 — CID 154948838

IUPAC[4-(dihydroxymethyl)cyclohexyl]methanediol;formaldehyde
SMILESC=O.OC(O)C1CCC(C(O)O)CC1
InChIInChI=1S/C8H16O4.CH2O/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-2/h5-12H,1-4H2;1H2
InChIKeyCQUMWEGGYAPOAJ-UHFFFAOYSA-N
MW206.24 g/mol
LogP-0.77
Rot. Bonds2

About [4-(dihydroxymethyl)cyclohexyl]methanediol;formaldehyde

[4-(dihydroxymethyl)cyclohexyl]methanediol;formaldehyde (PubChem CID 154948838) has the molecular formula C9H18O5 and a molecular weight of 206.24 g/mol. Its IUPAC name is [4-(dihydroxymethyl)cyclohexyl]methanediol;formaldehyde.

Molecular Properties

Compound Name[4-(dihydroxymethyl)cyclohexyl]methanediol;formaldehyde
PubChem CID154948838
Molecular FormulaC9H18O5
Molecular Weight206.24 g/mol
Exact Mass206.12
IUPAC Name[4-(dihydroxymethyl)cyclohexyl]methanediol;formaldehyde
SMILESC=O.OC(O)C1CCC(C(O)O)CC1
InChIInChI=1S/C8H16O4.CH2O/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-2/h5-12H,1-4H2;1H2
InChIKeyCQUMWEGGYAPOAJ-UHFFFAOYSA-N
XLogP-0.77
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(dihydroxymethyl)cyclohexyl]methanediol;formaldehyde?
The IUPAC name of [4-(dihydroxymethyl)cyclohexyl]methanediol;formaldehyde (CID 154948838) is [4-(dihydroxymethyl)cyclohexyl]methanediol;formaldehyde.
What is the SMILES notation for [4-(dihydroxymethyl)cyclohexyl]methanediol;formaldehyde?
The canonical SMILES for [4-(dihydroxymethyl)cyclohexyl]methanediol;formaldehyde is C=O.OC(O)C1CCC(C(O)O)CC1.
What is the InChIKey of [4-(dihydroxymethyl)cyclohexyl]methanediol;formaldehyde?
The InChIKey is CQUMWEGGYAPOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4.CH2O/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-2/h5-12H,1-4H2;1H2.
What are the key properties of [4-(dihydroxymethyl)cyclohexyl]methanediol;formaldehyde?
[4-(dihydroxymethyl)cyclohexyl]methanediol;formaldehyde has a molecular weight of 206.24 g/mol, XLogP of -0.77, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dihydroxymethyl)cyclohexyl]methanediol;formaldehyde is sourced from PubChem (CID 154948838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).