butane-1,3-diol;[4-(hydroxymethyl)cyclohexyl]methanol

C12H26O4 — CID 174804124

IUPACbutane-1,3-diol;[4-(hydroxymethyl)cyclohexyl]methanol
SMILESCC(O)CCO.OCC1CCC(CO)CC1
InChIInChI=1S/C8H16O2.C4H10O2/c9-5-7-1-2-8(6-10)4-3-7;1-4(6)2-3-5/h7-10H,1-6H2;4-6H,2-3H2,1H3
InChIKeyMNKXMVJDGLXPCQ-UHFFFAOYSA-N
MW234.34 g/mol
LogP0.53
Rot. Bonds4

About butane-1,3-diol;[4-(hydroxymethyl)cyclohexyl]methanol

butane-1,3-diol;[4-(hydroxymethyl)cyclohexyl]methanol (PubChem CID 174804124) has the molecular formula C12H26O4 and a molecular weight of 234.34 g/mol. Its IUPAC name is butane-1,3-diol;[4-(hydroxymethyl)cyclohexyl]methanol.

Molecular Properties

Compound Namebutane-1,3-diol;[4-(hydroxymethyl)cyclohexyl]methanol
PubChem CID174804124
Molecular FormulaC12H26O4
Molecular Weight234.34 g/mol
Exact Mass234.18
IUPAC Namebutane-1,3-diol;[4-(hydroxymethyl)cyclohexyl]methanol
SMILESCC(O)CCO.OCC1CCC(CO)CC1
InChIInChI=1S/C8H16O2.C4H10O2/c9-5-7-1-2-8(6-10)4-3-7;1-4(6)2-3-5/h7-10H,1-6H2;4-6H,2-3H2,1H3
InChIKeyMNKXMVJDGLXPCQ-UHFFFAOYSA-N
XLogP0.53
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 ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of butane-1,3-diol;[4-(hydroxymethyl)cyclohexyl]methanol?
The IUPAC name of butane-1,3-diol;[4-(hydroxymethyl)cyclohexyl]methanol (CID 174804124) is butane-1,3-diol;[4-(hydroxymethyl)cyclohexyl]methanol.
What is the SMILES notation for butane-1,3-diol;[4-(hydroxymethyl)cyclohexyl]methanol?
The canonical SMILES for butane-1,3-diol;[4-(hydroxymethyl)cyclohexyl]methanol is CC(O)CCO.OCC1CCC(CO)CC1.
What is the InChIKey of butane-1,3-diol;[4-(hydroxymethyl)cyclohexyl]methanol?
The InChIKey is MNKXMVJDGLXPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.C4H10O2/c9-5-7-1-2-8(6-10)4-3-7;1-4(6)2-3-5/h7-10H,1-6H2;4-6H,2-3H2,1H3.
What are the key properties of butane-1,3-diol;[4-(hydroxymethyl)cyclohexyl]methanol?
butane-1,3-diol;[4-(hydroxymethyl)cyclohexyl]methanol has a molecular weight of 234.34 g/mol, XLogP of 0.53, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,3-diol;[4-(hydroxymethyl)cyclohexyl]methanol is sourced from PubChem (CID 174804124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).