butane-1,1-diol;[3-(hydroxymethyl)cyclohexyl]methanol

C12H26O4 — CID 67345161

IUPACbutane-1,1-diol;[3-(hydroxymethyl)cyclohexyl]methanol
SMILESCCCC(O)O.OCC1CCCC(CO)C1
InChIInChI=1S/C8H16O2.C4H10O2/c9-5-7-2-1-3-8(4-7)6-10;1-2-3-4(5)6/h7-10H,1-6H2;4-6H,2-3H2,1H3
InChIKeyGBDCGVKFRWTYDI-UHFFFAOYSA-N
MW234.34 g/mol
LogP0.87
Rot. Bonds4

About butane-1,1-diol;[3-(hydroxymethyl)cyclohexyl]methanol

butane-1,1-diol;[3-(hydroxymethyl)cyclohexyl]methanol (PubChem CID 67345161) has the molecular formula C12H26O4 and a molecular weight of 234.34 g/mol. Its IUPAC name is butane-1,1-diol;[3-(hydroxymethyl)cyclohexyl]methanol.

Molecular Properties

Compound Namebutane-1,1-diol;[3-(hydroxymethyl)cyclohexyl]methanol
PubChem CID67345161
Molecular FormulaC12H26O4
Molecular Weight234.34 g/mol
Exact Mass234.18
IUPAC Namebutane-1,1-diol;[3-(hydroxymethyl)cyclohexyl]methanol
SMILESCCCC(O)O.OCC1CCCC(CO)C1
InChIInChI=1S/C8H16O2.C4H10O2/c9-5-7-2-1-3-8(4-7)6-10;1-2-3-4(5)6/h7-10H,1-6H2;4-6H,2-3H2,1H3
InChIKeyGBDCGVKFRWTYDI-UHFFFAOYSA-N
XLogP0.87
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S,3R)-3-ethylcyclohexyl]methanol
CID 14940078
cyclohexylmethanol;hexane-1,1-diol
CID 67776796
cyclobutylmethanol;ethanol
CID 68532840
hexane-1,1-diol;[4-(hydroxymethyl)cyclohexyl]methanol
CID 18471210
1-[4-(hydroxymethyl)cyclohexyl]butan-1-ol
CID 126505676
1,3-bis(2-methylpentyl)cyclohexane;methane
CID 173426658
[(1S)-3-methylcyclohexyl]methanol
CID 89207619
[(1R,3R)-3-(aminomethyl)cyclohexyl]methanol
CID 124563459
bis(butane-1,1-diol);dihydrochloride
CID 173010024
butane-1,1-diol;hydrate
CID 87459661
butane;butane-1,1-diol
CID 87427051
[(1R,3R)-3-ethylcyclopentyl]methanol
CID 14940085

Frequently Asked Questions

What is the IUPAC name of butane-1,1-diol;[3-(hydroxymethyl)cyclohexyl]methanol?
The IUPAC name of butane-1,1-diol;[3-(hydroxymethyl)cyclohexyl]methanol (CID 67345161) is butane-1,1-diol;[3-(hydroxymethyl)cyclohexyl]methanol.
What is the SMILES notation for butane-1,1-diol;[3-(hydroxymethyl)cyclohexyl]methanol?
The canonical SMILES for butane-1,1-diol;[3-(hydroxymethyl)cyclohexyl]methanol is CCCC(O)O.OCC1CCCC(CO)C1.
What is the InChIKey of butane-1,1-diol;[3-(hydroxymethyl)cyclohexyl]methanol?
The InChIKey is GBDCGVKFRWTYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.C4H10O2/c9-5-7-2-1-3-8(4-7)6-10;1-2-3-4(5)6/h7-10H,1-6H2;4-6H,2-3H2,1H3.
What are the key properties of butane-1,1-diol;[3-(hydroxymethyl)cyclohexyl]methanol?
butane-1,1-diol;[3-(hydroxymethyl)cyclohexyl]methanol has a molecular weight of 234.34 g/mol, XLogP of 0.87, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,1-diol;[3-(hydroxymethyl)cyclohexyl]methanol is sourced from PubChem (CID 67345161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).