4-hydroxybutyl 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) prop-2-enoate

C20H28O7 — CID 160827387

IUPAC4-hydroxybutyl 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) prop-2-enoate
SMILESC=C(C)C(=O)OCCCCO.C=CC(=O)OCC(O)COc1ccccc1
InChIInChI=1S/C12H14O4.C8H14O3/c1-2-12(14)16-9-10(13)8-15-11-6-4-3-5-7-11;1-7(2)8(10)11-6-4-3-5-9/h2-7,10,13H,1,8-9H2;9H,1,3-6H2,2H3
InChIKeySGJADAKKHGEEKM-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.03
Rot. Bonds11

About 4-hydroxybutyl 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) prop-2-enoate

4-hydroxybutyl 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) prop-2-enoate (PubChem CID 160827387) has the molecular formula C20H28O7 and a molecular weight of 380.44 g/mol. Its IUPAC name is 4-hydroxybutyl 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) prop-2-enoate.

Molecular Properties

Compound Name4-hydroxybutyl 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) prop-2-enoate
PubChem CID160827387
Molecular FormulaC20H28O7
Molecular Weight380.44 g/mol
Exact Mass380.18
IUPAC Name4-hydroxybutyl 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) prop-2-enoate
SMILESC=C(C)C(=O)OCCCCO.C=CC(=O)OCC(O)COc1ccccc1
InChIInChI=1S/C12H14O4.C8H14O3/c1-2-12(14)16-9-10(13)8-15-11-6-4-3-5-7-11;1-7(2)8(10)11-6-4-3-5-9/h2-7,10,13H,1,8-9H2;9H,1,3-6H2,2H3
InChIKeySGJADAKKHGEEKM-UHFFFAOYSA-N
XLogP2.03
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-hydroxy-3-phenoxypropyl) prop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 91047100
(2-hydroxy-3-prop-2-enoyloxypropyl) 2-methylprop-2-enoate;phthalic acid
CID 174553100
4-hydroxybutyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 87503275
ethanol;2-hydroxyethyl 2-methylprop-2-enoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2-methylprop-2-enoate
CID 174939081
3-hydroxypropyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;styrene
CID 67929040
butyl 2-methylprop-2-enoate;2-phenoxyethyl prop-2-enoate;styrene
CID 66750102
(1-hydroxy-3-phenoxypropan-2-yl) 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) 2-methylprop-2-enoate
CID 160914554
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid;styrene
CID 158235097
4-[4-(4-phenoxybutoxy)butoxy]butyl 2-methylprop-2-enoate
CID 139664490
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene
CID 70469548
(2-hydroxy-3-phenoxypropyl) prop-2-enoate;2-(phenoxymethyl)oxirane;propane
CID 91150847
[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 167376051

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) prop-2-enoate?
The IUPAC name of 4-hydroxybutyl 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) prop-2-enoate (CID 160827387) is 4-hydroxybutyl 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) prop-2-enoate.
What is the SMILES notation for 4-hydroxybutyl 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) prop-2-enoate?
The canonical SMILES for 4-hydroxybutyl 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) prop-2-enoate is C=C(C)C(=O)OCCCCO.C=CC(=O)OCC(O)COc1ccccc1.
What is the InChIKey of 4-hydroxybutyl 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) prop-2-enoate?
The InChIKey is SGJADAKKHGEEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4.C8H14O3/c1-2-12(14)16-9-10(13)8-15-11-6-4-3-5-7-11;1-7(2)8(10)11-6-4-3-5-9/h2-7,10,13H,1,8-9H2;9H,1,3-6H2,2H3.
What are the key properties of 4-hydroxybutyl 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) prop-2-enoate?
4-hydroxybutyl 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) prop-2-enoate has a molecular weight of 380.44 g/mol, XLogP of 2.03, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) prop-2-enoate is sourced from PubChem (CID 160827387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).