(5-hydroxy-4-methylhexyl) 2-methylprop-2-enoate

C11H20O3 — CID 173435405

IUPAC(5-hydroxy-4-methylhexyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(C)C(C)O
InChIInChI=1S/C11H20O3/c1-8(2)11(13)14-7-5-6-9(3)10(4)12/h9-10,12H,1,5-7H2,2-4H3
InChIKeySYOWFMPDOLJMJE-UHFFFAOYSA-N
MW200.28 g/mol
LogP1.90
Rot. Bonds6

About (5-hydroxy-4-methylhexyl) 2-methylprop-2-enoate

(5-hydroxy-4-methylhexyl) 2-methylprop-2-enoate (PubChem CID 173435405) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (5-hydroxy-4-methylhexyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(5-hydroxy-4-methylhexyl) 2-methylprop-2-enoate
PubChem CID173435405
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(5-hydroxy-4-methylhexyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(C)C(C)O
InChIInChI=1S/C11H20O3/c1-8(2)11(13)14-7-5-6-9(3)10(4)12/h9-10,12H,1,5-7H2,2-4H3
InChIKeySYOWFMPDOLJMJE-UHFFFAOYSA-N
XLogP1.90
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 ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5-hydroxy-4-methylhexyl) 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-hydroxy-4-methylheptyl) 2-methylprop-2-enoate
CID 175163643
2-hydroxy-6-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid
CID 174585687
azane;trimethyl-[5-(2-methylprop-2-enoyloxy)pentan-2-yl]azanium;chloride;hydrochloride
CID 174806210
triethyl-[2-hydroxy-6-(2-methylprop-2-enoyloxy)hexan-3-yl]azanium chloride
CID 174741461
triethyl-[2-hydroxy-6-(2-methylprop-2-enoyloxy)hexan-3-yl]azanium
CID 174741462
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
2-acetyl-5-(2-methylprop-2-enoyloxy)pentanoic acid
CID 174833917
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
3-propan-2-yloxypropyl 2-methylprop-2-enoate
CID 23399612
5-methoxyhexyl 2-methylprop-2-enoate
CID 164776175
3-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 22641153
9-propan-2-yloxynonyl 2-methylprop-2-enoate
CID 58451766

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-4-methylhexyl) 2-methylprop-2-enoate?
The IUPAC name of (5-hydroxy-4-methylhexyl) 2-methylprop-2-enoate (CID 173435405) is (5-hydroxy-4-methylhexyl) 2-methylprop-2-enoate.
What is the SMILES notation for (5-hydroxy-4-methylhexyl) 2-methylprop-2-enoate?
The canonical SMILES for (5-hydroxy-4-methylhexyl) 2-methylprop-2-enoate is C=C(C)C(=O)OCCCC(C)C(C)O.
What is the InChIKey of (5-hydroxy-4-methylhexyl) 2-methylprop-2-enoate?
The InChIKey is SYOWFMPDOLJMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-8(2)11(13)14-7-5-6-9(3)10(4)12/h9-10,12H,1,5-7H2,2-4H3.
What are the key properties of (5-hydroxy-4-methylhexyl) 2-methylprop-2-enoate?
(5-hydroxy-4-methylhexyl) 2-methylprop-2-enoate has a molecular weight of 200.28 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-4-methylhexyl) 2-methylprop-2-enoate is sourced from PubChem (CID 173435405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).