[1-(1,3-dihydroxycyclohexyl)-4-hydroxy-2-methylbutan-2-yl] 2-methylprop-2-enoate

C15H26O5 — CID 139393103

IUPAC[1-(1,3-dihydroxycyclohexyl)-4-hydroxy-2-methylbutan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(CCO)CC1(O)CCCC(O)C1
InChIInChI=1S/C15H26O5/c1-11(2)13(18)20-14(3,7-8-16)10-15(19)6-4-5-12(17)9-15/h12,16-17,19H,1,4-10H2,2-3H3
InChIKeyFLUZBJCFUBEOLO-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.30
Rot. Bonds6

About [1-(1,3-dihydroxycyclohexyl)-4-hydroxy-2-methylbutan-2-yl] 2-methylprop-2-enoate

[1-(1,3-dihydroxycyclohexyl)-4-hydroxy-2-methylbutan-2-yl] 2-methylprop-2-enoate (PubChem CID 139393103) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is [1-(1,3-dihydroxycyclohexyl)-4-hydroxy-2-methylbutan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-(1,3-dihydroxycyclohexyl)-4-hydroxy-2-methylbutan-2-yl] 2-methylprop-2-enoate
PubChem CID139393103
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name[1-(1,3-dihydroxycyclohexyl)-4-hydroxy-2-methylbutan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(CCO)CC1(O)CCCC(O)C1
InChIInChI=1S/C15H26O5/c1-11(2)13(18)20-14(3,7-8-16)10-15(19)6-4-5-12(17)9-15/h12,16-17,19H,1,4-10H2,2-3H3
InChIKeyFLUZBJCFUBEOLO-UHFFFAOYSA-N
XLogP1.30
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-methylprop-2-enoate;1-hydroxy-2,2,6,6-tetramethylpiperidin-4-ol
CID 135359248
cis-(1R,3R)-1-propylcyclohexane-1,3-diol
CID 172696211
2-cyclopentylpropan-2-yl 2-methylprop-2-enoate
CID 59130085
2-(3-tricyclo[5.3.0.03,9]decanyl)propan-2-yl 2-methylprop-2-enoate
CID 91020888
2-(3,3-difluorocyclopentyl)propan-2-yl 2-methylprop-2-enoate
CID 155355016
2-cycloheptylpropan-2-yl 2-methylprop-2-enoate
CID 139975270
5-methylnonan-5-yl 2-methylprop-2-enoate
CID 139896561
[1-(3-ethyl-1-hydroxypentan-3-yl)oxy-3-methylpentan-3-yl] 2-methylprop-2-enoate
CID 89265326
2-[4-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]propan-2-yl 2-methylprop-2-enoate
CID 58734462
1,1-dicyclohexylethyl 2-methylprop-2-enoate
CID 22090694
(1-hydroxy-3-methyl-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate
CID 174742052
[4-(1-adamantyl)-2-methylbutan-2-yl] 2-methylprop-2-enoate
CID 139934567

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-dihydroxycyclohexyl)-4-hydroxy-2-methylbutan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-(1,3-dihydroxycyclohexyl)-4-hydroxy-2-methylbutan-2-yl] 2-methylprop-2-enoate (CID 139393103) is [1-(1,3-dihydroxycyclohexyl)-4-hydroxy-2-methylbutan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-(1,3-dihydroxycyclohexyl)-4-hydroxy-2-methylbutan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-(1,3-dihydroxycyclohexyl)-4-hydroxy-2-methylbutan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(CCO)CC1(O)CCCC(O)C1.
What is the InChIKey of [1-(1,3-dihydroxycyclohexyl)-4-hydroxy-2-methylbutan-2-yl] 2-methylprop-2-enoate?
The InChIKey is FLUZBJCFUBEOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O5/c1-11(2)13(18)20-14(3,7-8-16)10-15(19)6-4-5-12(17)9-15/h12,16-17,19H,1,4-10H2,2-3H3.
What are the key properties of [1-(1,3-dihydroxycyclohexyl)-4-hydroxy-2-methylbutan-2-yl] 2-methylprop-2-enoate?
[1-(1,3-dihydroxycyclohexyl)-4-hydroxy-2-methylbutan-2-yl] 2-methylprop-2-enoate has a molecular weight of 286.37 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-dihydroxycyclohexyl)-4-hydroxy-2-methylbutan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 139393103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).