(3-hydroxy-2,2-dimethylpropyl) 3-hydroxy-2,2,5-trimethyl-4-oxohex-5-enoate

C14H24O5 — CID 23431557

IUPAC(3-hydroxy-2,2-dimethylpropyl) 3-hydroxy-2,2,5-trimethyl-4-oxohex-5-enoate
SMILESC=C(C)C(=O)C(O)C(C)(C)C(=O)OCC(C)(C)CO
InChIInChI=1S/C14H24O5/c1-9(2)10(16)11(17)14(5,6)12(18)19-8-13(3,4)7-15/h11,15,17H,1,7-8H2,2-6H3
InChIKeyVPFBDJOPPIBMKX-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.08
Rot. Bonds7

About (3-hydroxy-2,2-dimethylpropyl) 3-hydroxy-2,2,5-trimethyl-4-oxohex-5-enoate

(3-hydroxy-2,2-dimethylpropyl) 3-hydroxy-2,2,5-trimethyl-4-oxohex-5-enoate (PubChem CID 23431557) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is (3-hydroxy-2,2-dimethylpropyl) 3-hydroxy-2,2,5-trimethyl-4-oxohex-5-enoate.

Molecular Properties

Compound Name(3-hydroxy-2,2-dimethylpropyl) 3-hydroxy-2,2,5-trimethyl-4-oxohex-5-enoate
PubChem CID23431557
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name(3-hydroxy-2,2-dimethylpropyl) 3-hydroxy-2,2,5-trimethyl-4-oxohex-5-enoate
SMILESC=C(C)C(=O)C(O)C(C)(C)C(=O)OCC(C)(C)CO
InChIInChI=1S/C14H24O5/c1-9(2)10(16)11(17)14(5,6)12(18)19-8-13(3,4)7-15/h11,15,17H,1,7-8H2,2-6H3
InChIKeyVPFBDJOPPIBMKX-UHFFFAOYSA-N
XLogP1.08
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-hydroxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl] 3-hydroxy-2,2-dimethylpropanoate
CID 21116186
[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-acetyloxy-2-methylpropanoate
CID 118546550
acetyl acetate;(3-acetyloxy-2,2-dimethylpropyl) acetate;2,2-dimethylpropane-1,3-diol;methane
CID 157216906
(3-hydroxy-2,2-dimethylpropyl) propyl carbonate
CID 18991113
2,2,4-trimethylpent-4-enyl acetate
CID 15738243
ethyl (3S)-3,5-dihydroxy-2,2-dimethylpentanoate
CID 131852903
(3-hydroxy-2,2-dimethylpropyl) 4,4,4-trifluorobutanoate
CID 162710728
[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methyl-2-(2-methylpropanoyloxy)propanoate
CID 88566374
[2-(acetyloxymethyl)-2-ethylbutyl] 2-methyl-2-sulfanylpropanoate
CID 59676553
(3-hydroxy-2,2-dimethylpropyl) butanoate
CID 10654822
(4-hydroxy-2,2-dimethylbutyl) 3-hydroxy-2,2-dimethylpropanoate
CID 54059951
1-O-(4-hydroxy-2,4-dimethylpentan-2-yl) 5-O-(3-hydroxy-2,2-dimethylpropyl) 2,2,4,4-tetramethylpentanedioate
CID 167260498

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,2-dimethylpropyl) 3-hydroxy-2,2,5-trimethyl-4-oxohex-5-enoate?
The IUPAC name of (3-hydroxy-2,2-dimethylpropyl) 3-hydroxy-2,2,5-trimethyl-4-oxohex-5-enoate (CID 23431557) is (3-hydroxy-2,2-dimethylpropyl) 3-hydroxy-2,2,5-trimethyl-4-oxohex-5-enoate.
What is the SMILES notation for (3-hydroxy-2,2-dimethylpropyl) 3-hydroxy-2,2,5-trimethyl-4-oxohex-5-enoate?
The canonical SMILES for (3-hydroxy-2,2-dimethylpropyl) 3-hydroxy-2,2,5-trimethyl-4-oxohex-5-enoate is C=C(C)C(=O)C(O)C(C)(C)C(=O)OCC(C)(C)CO.
What is the InChIKey of (3-hydroxy-2,2-dimethylpropyl) 3-hydroxy-2,2,5-trimethyl-4-oxohex-5-enoate?
The InChIKey is VPFBDJOPPIBMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O5/c1-9(2)10(16)11(17)14(5,6)12(18)19-8-13(3,4)7-15/h11,15,17H,1,7-8H2,2-6H3.
What are the key properties of (3-hydroxy-2,2-dimethylpropyl) 3-hydroxy-2,2,5-trimethyl-4-oxohex-5-enoate?
(3-hydroxy-2,2-dimethylpropyl) 3-hydroxy-2,2,5-trimethyl-4-oxohex-5-enoate has a molecular weight of 272.34 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,2-dimethylpropyl) 3-hydroxy-2,2,5-trimethyl-4-oxohex-5-enoate is sourced from PubChem (CID 23431557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).