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

C12H22O4 — CID 173040331

IUPAC(5-hydroxy-4-methoxy-5-methylhexyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(OC)C(C)(C)O
InChIInChI=1S/C12H22O4/c1-9(2)11(13)16-8-6-7-10(15-5)12(3,4)14/h10,14H,1,6-8H2,2-5H3
InChIKeyKHPQXGADOAZIHW-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.67
Rot. Bonds7

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

(5-hydroxy-4-methoxy-5-methylhexyl) 2-methylprop-2-enoate (PubChem CID 173040331) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is (5-hydroxy-4-methoxy-5-methylhexyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(5-hydroxy-4-methoxy-5-methylhexyl) 2-methylprop-2-enoate
PubChem CID173040331
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name(5-hydroxy-4-methoxy-5-methylhexyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(OC)C(C)(C)O
InChIInChI=1S/C12H22O4/c1-9(2)11(13)16-8-6-7-10(15-5)12(3,4)14/h10,14H,1,6-8H2,2-5H3
InChIKeyKHPQXGADOAZIHW-UHFFFAOYSA-N
XLogP1.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-5-(2-methylprop-2-enoyloxy)pentanoic acid
CID 140531470
4-tert-butyldodecyl 2-methylprop-2-enoate
CID 151688147
5-methoxyhexyl 2-methylprop-2-enoate
CID 164776175
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
4-ethyloctyl 2-methylprop-2-enoate
CID 57022473
4-(2-silyloxypropan-2-yl)octyl 2-methylprop-2-enoate
CID 173068945
3-O,7-O-dibutyl 5-O-methyl 1,11-bis(2-methylprop-2-enoyloxy)undecane-3,5,7-tricarboxylate
CID 59087626
2-acetyl-5-(2-methylprop-2-enoyloxy)pentanoic acid
CID 174833917
(5-hydroxy-4-methylhexyl) 2-methylprop-2-enoate
CID 173435405
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670
butyl 2-methylprop-2-enoate;methane
CID 159646333
butyl 2-methylprop-2-enoate;ethene
CID 158758814

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-4-methoxy-5-methylhexyl) 2-methylprop-2-enoate?
The IUPAC name of (5-hydroxy-4-methoxy-5-methylhexyl) 2-methylprop-2-enoate (CID 173040331) is (5-hydroxy-4-methoxy-5-methylhexyl) 2-methylprop-2-enoate.
What is the SMILES notation for (5-hydroxy-4-methoxy-5-methylhexyl) 2-methylprop-2-enoate?
The canonical SMILES for (5-hydroxy-4-methoxy-5-methylhexyl) 2-methylprop-2-enoate is C=C(C)C(=O)OCCCC(OC)C(C)(C)O.
What is the InChIKey of (5-hydroxy-4-methoxy-5-methylhexyl) 2-methylprop-2-enoate?
The InChIKey is KHPQXGADOAZIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-9(2)11(13)16-8-6-7-10(15-5)12(3,4)14/h10,14H,1,6-8H2,2-5H3.
What are the key properties of (5-hydroxy-4-methoxy-5-methylhexyl) 2-methylprop-2-enoate?
(5-hydroxy-4-methoxy-5-methylhexyl) 2-methylprop-2-enoate has a molecular weight of 230.30 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-4-methoxy-5-methylhexyl) 2-methylprop-2-enoate is sourced from PubChem (CID 173040331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).