2-hydroxypropyl 5-hydroxy-2-methylhept-2-enoate

C11H20O4 — CID 57065563

IUPAC2-hydroxypropyl 5-hydroxy-2-methylhept-2-enoate
SMILESCCC(O)CC=C(C)C(=O)OCC(C)O
InChIInChI=1S/C11H20O4/c1-4-10(13)6-5-8(2)11(14)15-7-9(3)12/h5,9-10,12-13H,4,6-7H2,1-3H3
InChIKeyQLXVPQLHMMXWGP-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.02
Rot. Bonds6

About 2-hydroxypropyl 5-hydroxy-2-methylhept-2-enoate

2-hydroxypropyl 5-hydroxy-2-methylhept-2-enoate (PubChem CID 57065563) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-hydroxypropyl 5-hydroxy-2-methylhept-2-enoate.

Molecular Properties

Compound Name2-hydroxypropyl 5-hydroxy-2-methylhept-2-enoate
PubChem CID57065563
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name2-hydroxypropyl 5-hydroxy-2-methylhept-2-enoate
SMILESCCC(O)CC=C(C)C(=O)OCC(C)O
InChIInChI=1S/C11H20O4/c1-4-10(13)6-5-8(2)11(14)15-7-9(3)12/h5,9-10,12-13H,4,6-7H2,1-3H3
InChIKeyQLXVPQLHMMXWGP-UHFFFAOYSA-N
XLogP1.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl 5-hydroxy-2-methylhept-2-enoate
CID 57211942
2-hydroxypropyl 2-methylpentadec-2-enoate
CID 57297679
2-ethylhexyl 5-hydroxy-2-methylhex-2-enoate
CID 91537636
bis(2-hydroxypropyl) (E)-2-methyl-4-methylidenepent-2-enedioate
CID 178067128
2-methylpropyl 5-ethyl-2-methylnon-2-enoate
CID 173363777
[(2R)-2-methylbutyl] (Z)-2-methylbut-2-enoate
CID 92973620
(3-hydroxy-2-methylpentyl) 2-methylbut-2-enoate
CID 57255254
2-hydroxypropyl 2-methyl-3-phenylprop-2-enoate
CID 175381325
ethanol;2-hydroxypropyl acetate
CID 88717262
2-hydroxypropyl acetate;mercury
CID 174858394
2-hydroxypropyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 87196210
(E)-5-hydroxy-6-methoxy-2-methylhex-2-enoic acid
CID 87432109

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropyl 5-hydroxy-2-methylhept-2-enoate?
The IUPAC name of 2-hydroxypropyl 5-hydroxy-2-methylhept-2-enoate (CID 57065563) is 2-hydroxypropyl 5-hydroxy-2-methylhept-2-enoate.
What is the SMILES notation for 2-hydroxypropyl 5-hydroxy-2-methylhept-2-enoate?
The canonical SMILES for 2-hydroxypropyl 5-hydroxy-2-methylhept-2-enoate is CCC(O)CC=C(C)C(=O)OCC(C)O.
What is the InChIKey of 2-hydroxypropyl 5-hydroxy-2-methylhept-2-enoate?
The InChIKey is QLXVPQLHMMXWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-4-10(13)6-5-8(2)11(14)15-7-9(3)12/h5,9-10,12-13H,4,6-7H2,1-3H3.
What are the key properties of 2-hydroxypropyl 5-hydroxy-2-methylhept-2-enoate?
2-hydroxypropyl 5-hydroxy-2-methylhept-2-enoate has a molecular weight of 216.28 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl 5-hydroxy-2-methylhept-2-enoate is sourced from PubChem (CID 57065563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).