[2-(hydroxymethyl)cyclohexyl]methanol;2-methylbut-2-enoic acid

C13H24O4 — CID 174557513

IUPAC[2-(hydroxymethyl)cyclohexyl]methanol;2-methylbut-2-enoic acid
SMILESCC=C(C)C(=O)O.OCC1CCCCC1CO
InChIInChI=1S/C8H16O2.C5H8O2/c9-5-7-3-1-2-4-8(7)6-10;1-3-4(2)5(6)7/h7-10H,1-6H2;3H,1-2H3,(H,6,7)
InChIKeyANDGQRNORWFXRT-UHFFFAOYSA-N
MW244.33 g/mol
LogP1.81
Rot. Bonds3

About [2-(hydroxymethyl)cyclohexyl]methanol;2-methylbut-2-enoic acid

[2-(hydroxymethyl)cyclohexyl]methanol;2-methylbut-2-enoic acid (PubChem CID 174557513) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is [2-(hydroxymethyl)cyclohexyl]methanol;2-methylbut-2-enoic acid.

Molecular Properties

Compound Name[2-(hydroxymethyl)cyclohexyl]methanol;2-methylbut-2-enoic acid
PubChem CID174557513
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name[2-(hydroxymethyl)cyclohexyl]methanol;2-methylbut-2-enoic acid
SMILESCC=C(C)C(=O)O.OCC1CCCCC1CO
InChIInChI=1S/C8H16O2.C5H8O2/c9-5-7-3-1-2-4-8(7)6-10;1-3-4(2)5(6)7/h7-10H,1-6H2;3H,1-2H3,(H,6,7)
InChIKeyANDGQRNORWFXRT-UHFFFAOYSA-N
XLogP1.81
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

acetic acid;[(1R,2R)-2-(hydroxymethyl)cycloheptyl]methanol
CID 71398880
4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-methylbut-2-enoic acid
CID 103255243
4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-methylbut-2-enoic acid
CID 106362516
cyclodecane;methanol;2-methylbut-2-enoic acid
CID 174824435
tris(cyclodecane);methanol;2-methylbut-2-enoic acid
CID 174470242
(E)-3-cyclohexyl-2-methylprop-2-enoic acid;(E)-2-methylbut-2-enoic acid
CID 67876019
(E)-2-methylbut-2-enoic acid;hydrochloride
CID 87583281
2-methylbut-2-enoic acid;yttrium
CID 76824008
2-methylbut-2-enoic acid;silane
CID 173038853
acetic acid;(E)-2-methylbut-2-enoic acid
CID 88739712
dimethyl carbonate;[2-(hydroxymethyl)cyclohexyl]methanol
CID 163689095
2-methylbut-2-enoic acid;pentane-1,5-diol
CID 174259555

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)cyclohexyl]methanol;2-methylbut-2-enoic acid?
The IUPAC name of [2-(hydroxymethyl)cyclohexyl]methanol;2-methylbut-2-enoic acid (CID 174557513) is [2-(hydroxymethyl)cyclohexyl]methanol;2-methylbut-2-enoic acid.
What is the SMILES notation for [2-(hydroxymethyl)cyclohexyl]methanol;2-methylbut-2-enoic acid?
The canonical SMILES for [2-(hydroxymethyl)cyclohexyl]methanol;2-methylbut-2-enoic acid is CC=C(C)C(=O)O.OCC1CCCCC1CO.
What is the InChIKey of [2-(hydroxymethyl)cyclohexyl]methanol;2-methylbut-2-enoic acid?
The InChIKey is ANDGQRNORWFXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.C5H8O2/c9-5-7-3-1-2-4-8(7)6-10;1-3-4(2)5(6)7/h7-10H,1-6H2;3H,1-2H3,(H,6,7).
What are the key properties of [2-(hydroxymethyl)cyclohexyl]methanol;2-methylbut-2-enoic acid?
[2-(hydroxymethyl)cyclohexyl]methanol;2-methylbut-2-enoic acid has a molecular weight of 244.33 g/mol, XLogP of 1.81, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)cyclohexyl]methanol;2-methylbut-2-enoic acid is sourced from PubChem (CID 174557513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).