butane-2,2-diol;cyclohexyl 2-methylprop-2-enoate

C14H26O4 — CID 174949119

IUPACbutane-2,2-diol;cyclohexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCCC1.CCC(C)(O)O
InChIInChI=1S/C10H16O2.C4H10O2/c1-8(2)10(11)12-9-6-4-3-5-7-9;1-3-4(2,5)6/h9H,1,3-7H2,2H3;5-6H,3H2,1-2H3
InChIKeyUNFITJSTSCYSNU-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.54
Rot. Bonds3

About butane-2,2-diol;cyclohexyl 2-methylprop-2-enoate

butane-2,2-diol;cyclohexyl 2-methylprop-2-enoate (PubChem CID 174949119) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is butane-2,2-diol;cyclohexyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebutane-2,2-diol;cyclohexyl 2-methylprop-2-enoate
PubChem CID174949119
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Namebutane-2,2-diol;cyclohexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCCC1.CCC(C)(O)O
InChIInChI=1S/C10H16O2.C4H10O2/c1-8(2)10(11)12-9-6-4-3-5-7-9;1-3-4(2,5)6/h9H,1,3-7H2,2H3;5-6H,3H2,1-2H3
InChIKeyUNFITJSTSCYSNU-UHFFFAOYSA-N
XLogP2.54
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl 2-methylprop-2-enoate;2-methylprop-1-ene
CID 174922373
cyclododecyl 2-methylprop-2-enoate;methane
CID 174824208
cyclohexyl 2-methylprop-2-enoate;methanol
CID 67315224
carbonic acid;cyclohexyl 2-methylprop-2-enoate
CID 89120265
cyclohexyl 2-methylprop-2-enoate;2-methylprop-2-enamide
CID 174857281
tert-butyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 174729608
bis(cyclohexyl 2-methylprop-2-enoate);terephthalic acid
CID 174502958
cyclohexyloxycarbonyl 2-methylprop-2-enoate
CID 156840126
cyclododecyl 2-methylidenebutanoate
CID 57244431
(4-ethoxycyclohexyl) 2-methylprop-2-enoate
CID 147130930
[4-[4-(2-methylprop-2-enoyloxy)cyclohexyl]cycloheptyl] 2-methylprop-2-enoate
CID 126595758
[4-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclononyl] 2-methylprop-2-enoate
CID 129118463

Frequently Asked Questions

What is the IUPAC name of butane-2,2-diol;cyclohexyl 2-methylprop-2-enoate?
The IUPAC name of butane-2,2-diol;cyclohexyl 2-methylprop-2-enoate (CID 174949119) is butane-2,2-diol;cyclohexyl 2-methylprop-2-enoate.
What is the SMILES notation for butane-2,2-diol;cyclohexyl 2-methylprop-2-enoate?
The canonical SMILES for butane-2,2-diol;cyclohexyl 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCCCC1.CCC(C)(O)O.
What is the InChIKey of butane-2,2-diol;cyclohexyl 2-methylprop-2-enoate?
The InChIKey is UNFITJSTSCYSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2.C4H10O2/c1-8(2)10(11)12-9-6-4-3-5-7-9;1-3-4(2,5)6/h9H,1,3-7H2,2H3;5-6H,3H2,1-2H3.
What are the key properties of butane-2,2-diol;cyclohexyl 2-methylprop-2-enoate?
butane-2,2-diol;cyclohexyl 2-methylprop-2-enoate has a molecular weight of 258.36 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-2,2-diol;cyclohexyl 2-methylprop-2-enoate is sourced from PubChem (CID 174949119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).