[1-hydroxy-1-(3-methoxypropoxy)-2,2-dimethylpropyl] prop-2-enoate

C12H22O5 — CID 141177107

IUPAC[1-hydroxy-1-(3-methoxypropoxy)-2,2-dimethylpropyl] prop-2-enoate
SMILESC=CC(=O)OC(O)(OCCCOC)C(C)(C)C
InChIInChI=1S/C12H22O5/c1-6-10(13)17-12(14,11(2,3)4)16-9-7-8-15-5/h6,14H,1,7-9H2,2-5H3
InChIKeyJEGSWPOJXAZXBL-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.46
Rot. Bonds7

About [1-hydroxy-1-(3-methoxypropoxy)-2,2-dimethylpropyl] prop-2-enoate

[1-hydroxy-1-(3-methoxypropoxy)-2,2-dimethylpropyl] prop-2-enoate (PubChem CID 141177107) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is [1-hydroxy-1-(3-methoxypropoxy)-2,2-dimethylpropyl] prop-2-enoate.

Molecular Properties

Compound Name[1-hydroxy-1-(3-methoxypropoxy)-2,2-dimethylpropyl] prop-2-enoate
PubChem CID141177107
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name[1-hydroxy-1-(3-methoxypropoxy)-2,2-dimethylpropyl] prop-2-enoate
SMILESC=CC(=O)OC(O)(OCCCOC)C(C)(C)C
InChIInChI=1S/C12H22O5/c1-6-10(13)17-12(14,11(2,3)4)16-9-7-8-15-5/h6,14H,1,7-9H2,2-5H3
InChIKeyJEGSWPOJXAZXBL-UHFFFAOYSA-N
XLogP1.46
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-methoxybutyl prop-2-enoate
CID 22321356
2-hydroxypropan-2-yl prop-2-enoate
CID 22726323
(3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl) prop-2-enoate
CID 139994874
tert-butyl prop-2-enoate;2-methylpropan-2-ol
CID 157277842
(2,7-dimethyl-7-prop-2-enoyloxyoctan-2-yl) prop-2-enoate
CID 131723132
[1,3-dihydroxy-2,2-bis(hydroxymethyl)-1-prop-2-enoyloxypropyl] prop-2-enoate
CID 139630906
(2,6-dimethyl-6-prop-2-enoyloxyheptan-2-yl) prop-2-enoate
CID 131723135
tert-butyl prop-2-enoate
CID 158231977
2,3,3-tri(prop-2-enoyloxy)butan-2-yl prop-2-enoate
CID 141152964
(2,3-dihydroxy-3-methylbutan-2-yl) prop-2-enoate
CID 177311125
tert-butyl prop-2-enoate;methanol
CID 174833528
1-(3-methoxypropoxy)-2,2-dimethylpropane-1,3-diol;prop-2-enoic acid
CID 175711628

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-1-(3-methoxypropoxy)-2,2-dimethylpropyl] prop-2-enoate?
The IUPAC name of [1-hydroxy-1-(3-methoxypropoxy)-2,2-dimethylpropyl] prop-2-enoate (CID 141177107) is [1-hydroxy-1-(3-methoxypropoxy)-2,2-dimethylpropyl] prop-2-enoate.
What is the SMILES notation for [1-hydroxy-1-(3-methoxypropoxy)-2,2-dimethylpropyl] prop-2-enoate?
The canonical SMILES for [1-hydroxy-1-(3-methoxypropoxy)-2,2-dimethylpropyl] prop-2-enoate is C=CC(=O)OC(O)(OCCCOC)C(C)(C)C.
What is the InChIKey of [1-hydroxy-1-(3-methoxypropoxy)-2,2-dimethylpropyl] prop-2-enoate?
The InChIKey is JEGSWPOJXAZXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-6-10(13)17-12(14,11(2,3)4)16-9-7-8-15-5/h6,14H,1,7-9H2,2-5H3.
What are the key properties of [1-hydroxy-1-(3-methoxypropoxy)-2,2-dimethylpropyl] prop-2-enoate?
[1-hydroxy-1-(3-methoxypropoxy)-2,2-dimethylpropyl] prop-2-enoate has a molecular weight of 246.30 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-1-(3-methoxypropoxy)-2,2-dimethylpropyl] prop-2-enoate is sourced from PubChem (CID 141177107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).