(1-hydroxy-2-methylhexyl) 2-methylprop-2-enoate

C11H20O3 — CID 23431556

IUPAC(1-hydroxy-2-methylhexyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(O)C(C)CCCC
InChIInChI=1S/C11H20O3/c1-5-6-7-9(4)11(13)14-10(12)8(2)3/h9,11,13H,2,5-7H2,1,3-4H3
InChIKeyXXMDDCXWZLVWCV-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.25
Rot. Bonds6

About (1-hydroxy-2-methylhexyl) 2-methylprop-2-enoate

(1-hydroxy-2-methylhexyl) 2-methylprop-2-enoate (PubChem CID 23431556) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (1-hydroxy-2-methylhexyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1-hydroxy-2-methylhexyl) 2-methylprop-2-enoate
PubChem CID23431556
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(1-hydroxy-2-methylhexyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(O)C(C)CCCC
InChIInChI=1S/C11H20O3/c1-5-6-7-9(4)11(13)14-10(12)8(2)3/h9,11,13H,2,5-7H2,1,3-4H3
InChIKeyXXMDDCXWZLVWCV-UHFFFAOYSA-N
XLogP2.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

butyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]phosphanium
CID 175290626
(1-hydroxy-2-methylhexyl) 3-methylbut-2-enoate
CID 141323242
1-chloropentyl 2-methylprop-2-enoate
CID 174740582
3-(hydroxymethyl)heptan-2-yl 2-methylprop-2-enoate
CID 54259962
1-hydroxypentyl 2-methylprop-2-enoate;phosphoric acid
CID 175051350
undecan-5-yl 2-methylprop-2-enoate
CID 87158130
1-methoxypentyl 2-methylprop-2-enoate
CID 140764289
tridecan-5-yl 2-methylprop-2-enoate
CID 164546460
1-hydroxydocosyl 2-methylprop-2-enoate
CID 140734527
(1-hydroxy-2-methylpropyl) 2-methylprop-2-enoate
CID 54304297
1-ethoxypentyl 2-methylprop-2-enoate
CID 118268254
pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2-methylhexyl) 2-methylprop-2-enoate?
The IUPAC name of (1-hydroxy-2-methylhexyl) 2-methylprop-2-enoate (CID 23431556) is (1-hydroxy-2-methylhexyl) 2-methylprop-2-enoate.
What is the SMILES notation for (1-hydroxy-2-methylhexyl) 2-methylprop-2-enoate?
The canonical SMILES for (1-hydroxy-2-methylhexyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(O)C(C)CCCC.
What is the InChIKey of (1-hydroxy-2-methylhexyl) 2-methylprop-2-enoate?
The InChIKey is XXMDDCXWZLVWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-5-6-7-9(4)11(13)14-10(12)8(2)3/h9,11,13H,2,5-7H2,1,3-4H3.
What are the key properties of (1-hydroxy-2-methylhexyl) 2-methylprop-2-enoate?
(1-hydroxy-2-methylhexyl) 2-methylprop-2-enoate has a molecular weight of 200.28 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2-methylhexyl) 2-methylprop-2-enoate is sourced from PubChem (CID 23431556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).