[1,4-bis(hydroxymethyl)cyclohexyl] formate

C9H16O4 — CID 140967630

IUPAC[1,4-bis(hydroxymethyl)cyclohexyl] formate
SMILESO=COC1(CO)CCC(CO)CC1
InChIInChI=1S/C9H16O4/c10-5-8-1-3-9(6-11,4-2-8)13-7-12/h7-8,10-11H,1-6H2
InChIKeyOQJKSXFRGIWSEE-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.07
Rot. Bonds4

About [1,4-bis(hydroxymethyl)cyclohexyl] formate

[1,4-bis(hydroxymethyl)cyclohexyl] formate (PubChem CID 140967630) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is [1,4-bis(hydroxymethyl)cyclohexyl] formate.

Molecular Properties

Compound Name[1,4-bis(hydroxymethyl)cyclohexyl] formate
PubChem CID140967630
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name[1,4-bis(hydroxymethyl)cyclohexyl] formate
SMILESO=COC1(CO)CCC(CO)CC1
InChIInChI=1S/C9H16O4/c10-5-8-1-3-9(6-11,4-2-8)13-7-12/h7-8,10-11H,1-6H2
InChIKeyOQJKSXFRGIWSEE-UHFFFAOYSA-N
XLogP0.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclopropylmethanol;formic acid
CID 174831416
formic acid;[4-(hydroxymethyl)cyclohexyl]methanol
CID 158057171
(E)-3-[1,4-bis(hydroxymethyl)cyclohexyl]prop-2-enoic acid
CID 68831523
(1-ethoxy-4-propylcyclohexyl)methanol
CID 165489983
bis[4-(hydroxymethyl)-1-methoxycyclohexyl]methanone
CID 174821338
1,2-dioxaspiro[2.5]octan-6-ylmethanol
CID 141153592
(4,4-difluorocyclohexyl)methanol;ethane
CID 162726117
4-(hydroxymethyl)cyclohexane-1-carbaldehyde
CID 523023
(2,2-dimethoxyspiro[3.5]nonan-7-yl)methanol
CID 170700246
(4-fluoro-4-methylcyclohexyl)methanol
CID 84649094
(1-prop-2-enylcyclohexyl) formate
CID 12671777
cyclopentanecarbaldehyde;cyclopentylmethanol
CID 161180132

Frequently Asked Questions

What is the IUPAC name of [1,4-bis(hydroxymethyl)cyclohexyl] formate?
The IUPAC name of [1,4-bis(hydroxymethyl)cyclohexyl] formate (CID 140967630) is [1,4-bis(hydroxymethyl)cyclohexyl] formate.
What is the SMILES notation for [1,4-bis(hydroxymethyl)cyclohexyl] formate?
The canonical SMILES for [1,4-bis(hydroxymethyl)cyclohexyl] formate is O=COC1(CO)CCC(CO)CC1.
What is the InChIKey of [1,4-bis(hydroxymethyl)cyclohexyl] formate?
The InChIKey is OQJKSXFRGIWSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c10-5-8-1-3-9(6-11,4-2-8)13-7-12/h7-8,10-11H,1-6H2.
What are the key properties of [1,4-bis(hydroxymethyl)cyclohexyl] formate?
[1,4-bis(hydroxymethyl)cyclohexyl] formate has a molecular weight of 188.22 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,4-bis(hydroxymethyl)cyclohexyl] formate is sourced from PubChem (CID 140967630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).