1-[1,4-bis(hydroxymethyl)cyclohexyl]hexane-1,6-diol

C14H28O4 — CID 123228794

IUPAC1-[1,4-bis(hydroxymethyl)cyclohexyl]hexane-1,6-diol
SMILESOCCCCCC(O)C1(CO)CCC(CO)CC1
InChIInChI=1S/C14H28O4/c15-9-3-1-2-4-13(18)14(11-17)7-5-12(10-16)6-8-14/h12-13,15-18H,1-11H2
InChIKeyDMGHBZMAVMRABJ-UHFFFAOYSA-N
MW260.37 g/mol
LogP1.06
Rot. Bonds8

About 1-[1,4-bis(hydroxymethyl)cyclohexyl]hexane-1,6-diol

1-[1,4-bis(hydroxymethyl)cyclohexyl]hexane-1,6-diol (PubChem CID 123228794) has the molecular formula C14H28O4 and a molecular weight of 260.37 g/mol. Its IUPAC name is 1-[1,4-bis(hydroxymethyl)cyclohexyl]hexane-1,6-diol.

Molecular Properties

Compound Name1-[1,4-bis(hydroxymethyl)cyclohexyl]hexane-1,6-diol
PubChem CID123228794
Molecular FormulaC14H28O4
Molecular Weight260.37 g/mol
Exact Mass260.20
IUPAC Name1-[1,4-bis(hydroxymethyl)cyclohexyl]hexane-1,6-diol
SMILESOCCCCCC(O)C1(CO)CCC(CO)CC1
InChIInChI=1S/C14H28O4/c15-9-3-1-2-4-13(18)14(11-17)7-5-12(10-16)6-8-14/h12-13,15-18H,1-11H2
InChIKeyDMGHBZMAVMRABJ-UHFFFAOYSA-N
XLogP1.06
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1,4-bis(hydroxymethyl)cyclohexyl]hexane-1,6-diol?
The IUPAC name of 1-[1,4-bis(hydroxymethyl)cyclohexyl]hexane-1,6-diol (CID 123228794) is 1-[1,4-bis(hydroxymethyl)cyclohexyl]hexane-1,6-diol.
What is the SMILES notation for 1-[1,4-bis(hydroxymethyl)cyclohexyl]hexane-1,6-diol?
The canonical SMILES for 1-[1,4-bis(hydroxymethyl)cyclohexyl]hexane-1,6-diol is OCCCCCC(O)C1(CO)CCC(CO)CC1.
What is the InChIKey of 1-[1,4-bis(hydroxymethyl)cyclohexyl]hexane-1,6-diol?
The InChIKey is DMGHBZMAVMRABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O4/c15-9-3-1-2-4-13(18)14(11-17)7-5-12(10-16)6-8-14/h12-13,15-18H,1-11H2.
What are the key properties of 1-[1,4-bis(hydroxymethyl)cyclohexyl]hexane-1,6-diol?
1-[1,4-bis(hydroxymethyl)cyclohexyl]hexane-1,6-diol has a molecular weight of 260.37 g/mol, XLogP of 1.06, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,4-bis(hydroxymethyl)cyclohexyl]hexane-1,6-diol is sourced from PubChem (CID 123228794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).