4,4-bis(hydroxymethyl)cyclohexane-1,1-dicarboxylic acid;cyclohexane

C16H28O6 — CID 161164365

IUPAC4,4-bis(hydroxymethyl)cyclohexane-1,1-dicarboxylic acid;cyclohexane
SMILESC1CCCCC1.O=C(O)C1(C(=O)O)CCC(CO)(CO)CC1
InChIInChI=1S/C10H16O6.C6H12/c11-5-9(6-12)1-3-10(4-2-9,7(13)14)8(15)16;1-2-4-6-5-3-1/h11-12H,1-6H2,(H,13,14)(H,15,16);1-6H2
InChIKeyUQIFRGKPOKPHGL-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.03
Rot. Bonds4

About 4,4-bis(hydroxymethyl)cyclohexane-1,1-dicarboxylic acid;cyclohexane

4,4-bis(hydroxymethyl)cyclohexane-1,1-dicarboxylic acid;cyclohexane (PubChem CID 161164365) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is 4,4-bis(hydroxymethyl)cyclohexane-1,1-dicarboxylic acid;cyclohexane.

Molecular Properties

Compound Name4,4-bis(hydroxymethyl)cyclohexane-1,1-dicarboxylic acid;cyclohexane
PubChem CID161164365
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Name4,4-bis(hydroxymethyl)cyclohexane-1,1-dicarboxylic acid;cyclohexane
SMILESC1CCCCC1.O=C(O)C1(C(=O)O)CCC(CO)(CO)CC1
InChIInChI=1S/C10H16O6.C6H12/c11-5-9(6-12)1-3-10(4-2-9,7(13)14)8(15)16;1-2-4-6-5-3-1/h11-12H,1-6H2,(H,13,14)(H,15,16);1-6H2
InChIKeyUQIFRGKPOKPHGL-UHFFFAOYSA-N
XLogP2.03
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

cyclooctane-1,1-dicarboxylic acid
CID 18521139
cyclohexane-1,1-dicarboxylic acid
CID 70539849
cyclotritriacontane-1,1,12,12,23,23-hexacarboxylic acid
CID 132573281
[1-(hydroxymethyl)cyclohexyl]methanol;oxalic acid
CID 175865144
cadmium;cyclohexane-1,1-dicarboxylic acid
CID 175391690
alumane;cyclohexane-1,1-dicarboxylic acid
CID 175587551
cyclohexane-1,1-dicarboxylic acid;zinc
CID 134612672
cyclohexane;cyclohexane-1,1-dicarboxylic acid;methanol
CID 67028840
CID 69418768
CID 69418768
cyclopentane-1,1-dicarboxylic acid;dihydrobromide
CID 90449229
tris([1-(hydroxymethyl)cyclodecyl]methanol);prop-2-enoic acid
CID 66920512
hexanedioic acid;tris([1-(hydroxymethyl)cyclodecyl]methanol)
CID 175890022

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(hydroxymethyl)cyclohexane-1,1-dicarboxylic acid;cyclohexane?
The IUPAC name of 4,4-bis(hydroxymethyl)cyclohexane-1,1-dicarboxylic acid;cyclohexane (CID 161164365) is 4,4-bis(hydroxymethyl)cyclohexane-1,1-dicarboxylic acid;cyclohexane.
What is the SMILES notation for 4,4-bis(hydroxymethyl)cyclohexane-1,1-dicarboxylic acid;cyclohexane?
The canonical SMILES for 4,4-bis(hydroxymethyl)cyclohexane-1,1-dicarboxylic acid;cyclohexane is C1CCCCC1.O=C(O)C1(C(=O)O)CCC(CO)(CO)CC1.
What is the InChIKey of 4,4-bis(hydroxymethyl)cyclohexane-1,1-dicarboxylic acid;cyclohexane?
The InChIKey is UQIFRGKPOKPHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O6.C6H12/c11-5-9(6-12)1-3-10(4-2-9,7(13)14)8(15)16;1-2-4-6-5-3-1/h11-12H,1-6H2,(H,13,14)(H,15,16);1-6H2.
What are the key properties of 4,4-bis(hydroxymethyl)cyclohexane-1,1-dicarboxylic acid;cyclohexane?
4,4-bis(hydroxymethyl)cyclohexane-1,1-dicarboxylic acid;cyclohexane has a molecular weight of 316.39 g/mol, XLogP of 2.03, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(hydroxymethyl)cyclohexane-1,1-dicarboxylic acid;cyclohexane is sourced from PubChem (CID 161164365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).