(2-hydroxy-3-prop-2-enoxypropyl) 2,2,4,4-tetramethylpentanoate

C15H28O4 — CID 174357198

IUPAC(2-hydroxy-3-prop-2-enoxypropyl) 2,2,4,4-tetramethylpentanoate
SMILESC=CCOCC(O)COC(=O)C(C)(C)CC(C)(C)C
InChIInChI=1S/C15H28O4/c1-7-8-18-9-12(16)10-19-13(17)15(5,6)11-14(2,3)4/h7,12,16H,1,8-11H2,2-6H3
InChIKeyJEVHTWVMCZYVHD-UHFFFAOYSA-N
MW272.38 g/mol
LogP2.56
Rot. Bonds8

About (2-hydroxy-3-prop-2-enoxypropyl) 2,2,4,4-tetramethylpentanoate

(2-hydroxy-3-prop-2-enoxypropyl) 2,2,4,4-tetramethylpentanoate (PubChem CID 174357198) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is (2-hydroxy-3-prop-2-enoxypropyl) 2,2,4,4-tetramethylpentanoate.

Molecular Properties

Compound Name(2-hydroxy-3-prop-2-enoxypropyl) 2,2,4,4-tetramethylpentanoate
PubChem CID174357198
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name(2-hydroxy-3-prop-2-enoxypropyl) 2,2,4,4-tetramethylpentanoate
SMILESC=CCOCC(O)COC(=O)C(C)(C)CC(C)(C)C
InChIInChI=1S/C15H28O4/c1-7-8-18-9-12(16)10-19-13(17)15(5,6)11-14(2,3)4/h7,12,16H,1,8-11H2,2-6H3
InChIKeyJEVHTWVMCZYVHD-UHFFFAOYSA-N
XLogP2.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-3-prop-2-enoxypropyl) 2-methyl-2-propylhexanoate
CID 169099011
ethenyl 2,2,4,4-tetramethylpentanoate
CID 19774400
(2S)-1-prop-2-enoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol
CID 41300677
(2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 121290246
1-ethoxy-3-prop-2-enoxypropan-2-ol
CID 10953806
[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate
CID 162488757
(2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,3,3-trimethylbutanoate
CID 123574852
tetrakis(2-hydroxy-4,4-dimethylpentyl) 1,1,3,5,7-pentamethyloctane-1,3,5,7-tetracarboxylate
CID 59765929
[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 3-(3-hex-5-enoxy-2-hydroxypropoxy)-2,2-dimethylpropanoate
CID 146525602
(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylpropanoate
CID 88553143
1-ethoxy-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]propan-2-ol
CID 172513845
2,3-bis(2,2,4,4-tetramethylpentanoyloxy)propyl (E)-2,2,4,4-tetramethyloct-5-enoate
CID 135188438

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-prop-2-enoxypropyl) 2,2,4,4-tetramethylpentanoate?
The IUPAC name of (2-hydroxy-3-prop-2-enoxypropyl) 2,2,4,4-tetramethylpentanoate (CID 174357198) is (2-hydroxy-3-prop-2-enoxypropyl) 2,2,4,4-tetramethylpentanoate.
What is the SMILES notation for (2-hydroxy-3-prop-2-enoxypropyl) 2,2,4,4-tetramethylpentanoate?
The canonical SMILES for (2-hydroxy-3-prop-2-enoxypropyl) 2,2,4,4-tetramethylpentanoate is C=CCOCC(O)COC(=O)C(C)(C)CC(C)(C)C.
What is the InChIKey of (2-hydroxy-3-prop-2-enoxypropyl) 2,2,4,4-tetramethylpentanoate?
The InChIKey is JEVHTWVMCZYVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-7-8-18-9-12(16)10-19-13(17)15(5,6)11-14(2,3)4/h7,12,16H,1,8-11H2,2-6H3.
What are the key properties of (2-hydroxy-3-prop-2-enoxypropyl) 2,2,4,4-tetramethylpentanoate?
(2-hydroxy-3-prop-2-enoxypropyl) 2,2,4,4-tetramethylpentanoate has a molecular weight of 272.38 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-prop-2-enoxypropyl) 2,2,4,4-tetramethylpentanoate is sourced from PubChem (CID 174357198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).