(2-hydroxy-3-phenoxypropyl) 2-methylidenebutanoate

C14H18O4 — CID 149436973

IUPAC(2-hydroxy-3-phenoxypropyl) 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OCC(O)COc1ccccc1
InChIInChI=1S/C14H18O4/c1-3-11(2)14(16)18-10-12(15)9-17-13-7-5-4-6-8-13/h4-8,12,15H,2-3,9-10H2,1H3
InChIKeyKXSSRGPLFMDYOC-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.94
Rot. Bonds7

About (2-hydroxy-3-phenoxypropyl) 2-methylidenebutanoate

(2-hydroxy-3-phenoxypropyl) 2-methylidenebutanoate (PubChem CID 149436973) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (2-hydroxy-3-phenoxypropyl) 2-methylidenebutanoate.

Molecular Properties

Compound Name(2-hydroxy-3-phenoxypropyl) 2-methylidenebutanoate
PubChem CID149436973
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(2-hydroxy-3-phenoxypropyl) 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OCC(O)COc1ccccc1
InChIInChI=1S/C14H18O4/c1-3-11(2)14(16)18-10-12(15)9-17-13-7-5-4-6-8-13/h4-8,12,15H,2-3,9-10H2,1H3
InChIKeyKXSSRGPLFMDYOC-UHFFFAOYSA-N
XLogP1.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4R)-4-hydroxy-2-methylidene-5-phenoxypentanoate
CID 162410416
[(2S)-2-hydroxy-3-phenoxypropyl] butanoate
CID 102180796
(1-hydroxy-3-phenoxypropan-2-yl) 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) 2-methylprop-2-enoate
CID 160914554
(2-hydroxy-3-phenoxypropyl) methylphosphanylformate
CID 59790512
[2-hydroxy-3-[[4-[(2-hydroxy-3-phenoxypropoxy)methyl]cyclohexyl]methoxy]propyl] 2-methylprop-2-enoate
CID 67511890
1-aminooxy-3-phenoxypropan-2-ol
CID 13273091
(2-methyl-3-phenoxypropyl) 2-methylprop-2-enoate
CID 59969147
(2-hydroxy-3-phenoxypropyl) 4-[4-(2-hydroxy-3-phenoxypropoxy)carbonylphenoxy]benzoate
CID 59866995
(2-hydroxy-3-phenoxypropyl) 4-tert-butylbenzoate
CID 122466220
[3-[4-(dibromomethyl)phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 70468740
bis(2-hydroxy-3-phenoxypropyl) 2,2-dimethyl-4-methylidenepentanedioate;2,2-dimethyl-4-methylidenepentanedioic acid;methane;2-(phenoxymethyl)oxirane
CID 158234598
[(2S)-2-hydroxy-3-phenoxypropyl] nitrate
CID 177409654

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-phenoxypropyl) 2-methylidenebutanoate?
The IUPAC name of (2-hydroxy-3-phenoxypropyl) 2-methylidenebutanoate (CID 149436973) is (2-hydroxy-3-phenoxypropyl) 2-methylidenebutanoate.
What is the SMILES notation for (2-hydroxy-3-phenoxypropyl) 2-methylidenebutanoate?
The canonical SMILES for (2-hydroxy-3-phenoxypropyl) 2-methylidenebutanoate is C=C(CC)C(=O)OCC(O)COc1ccccc1.
What is the InChIKey of (2-hydroxy-3-phenoxypropyl) 2-methylidenebutanoate?
The InChIKey is KXSSRGPLFMDYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-3-11(2)14(16)18-10-12(15)9-17-13-7-5-4-6-8-13/h4-8,12,15H,2-3,9-10H2,1H3.
What are the key properties of (2-hydroxy-3-phenoxypropyl) 2-methylidenebutanoate?
(2-hydroxy-3-phenoxypropyl) 2-methylidenebutanoate has a molecular weight of 250.29 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-phenoxypropyl) 2-methylidenebutanoate is sourced from PubChem (CID 149436973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).