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

C14H30O4 — CID 18471210

IUPAChexane-1,1-diol;[4-(hydroxymethyl)cyclohexyl]methanol
SMILESCCCCCC(O)O.OCC1CCC(CO)CC1
InChIInChI=1S/C8H16O2.C6H14O2/c9-5-7-1-2-8(6-10)4-3-7;1-2-3-4-5-6(7)8/h7-10H,1-6H2;6-8H,2-5H2,1H3
InChIKeyAPOHLWFMIHHCFA-UHFFFAOYSA-N
MW262.39 g/mol
LogP1.65
Rot. Bonds6

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

hexane-1,1-diol;[4-(hydroxymethyl)cyclohexyl]methanol (PubChem CID 18471210) has the molecular formula C14H30O4 and a molecular weight of 262.39 g/mol. Its IUPAC name is hexane-1,1-diol;[4-(hydroxymethyl)cyclohexyl]methanol.

Molecular Properties

Compound Namehexane-1,1-diol;[4-(hydroxymethyl)cyclohexyl]methanol
PubChem CID18471210
Molecular FormulaC14H30O4
Molecular Weight262.39 g/mol
Exact Mass262.21
IUPAC Namehexane-1,1-diol;[4-(hydroxymethyl)cyclohexyl]methanol
SMILESCCCCCC(O)O.OCC1CCC(CO)CC1
InChIInChI=1S/C8H16O2.C6H14O2/c9-5-7-1-2-8(6-10)4-3-7;1-2-3-4-5-6(7)8/h7-10H,1-6H2;6-8H,2-5H2,1H3
InChIKeyAPOHLWFMIHHCFA-UHFFFAOYSA-N
XLogP1.65
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclohexylmethanol;hexane-1,1-diol
CID 67776796
tetradecane-1,1-diol;tridecane-1,1-diol
CID 87487679
decane;dodecane-1,1-diol
CID 162011285
nonacosane-1,1-diol
CID 23066924
heptane-1,1-diol;hexane-1,1-diol
CID 161393558
[4-(heptan-2-ylamino)cyclohexyl]methanol
CID 103788540
dodecane-1,1-diol;dihydrochloride
CID 87128887
CID 172691644
CID 172691644
[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]methanol
CID 19899796
[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]methanol
CID 19899859
1-[4-(hydroxymethyl)cyclohexyl]butan-1-ol
CID 126505676
methoxymethane;tridecane-1,1-diol
CID 18004105

Frequently Asked Questions

What is the IUPAC name of hexane-1,1-diol;[4-(hydroxymethyl)cyclohexyl]methanol?
The IUPAC name of hexane-1,1-diol;[4-(hydroxymethyl)cyclohexyl]methanol (CID 18471210) is hexane-1,1-diol;[4-(hydroxymethyl)cyclohexyl]methanol.
What is the SMILES notation for hexane-1,1-diol;[4-(hydroxymethyl)cyclohexyl]methanol?
The canonical SMILES for hexane-1,1-diol;[4-(hydroxymethyl)cyclohexyl]methanol is CCCCCC(O)O.OCC1CCC(CO)CC1.
What is the InChIKey of hexane-1,1-diol;[4-(hydroxymethyl)cyclohexyl]methanol?
The InChIKey is APOHLWFMIHHCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.C6H14O2/c9-5-7-1-2-8(6-10)4-3-7;1-2-3-4-5-6(7)8/h7-10H,1-6H2;6-8H,2-5H2,1H3.
What are the key properties of hexane-1,1-diol;[4-(hydroxymethyl)cyclohexyl]methanol?
hexane-1,1-diol;[4-(hydroxymethyl)cyclohexyl]methanol has a molecular weight of 262.39 g/mol, XLogP of 1.65, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,1-diol;[4-(hydroxymethyl)cyclohexyl]methanol is sourced from PubChem (CID 18471210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).