(2-hydroxy-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate

C12H18O5 — CID 141398047

IUPAC(2-hydroxy-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC(CCC)(OC(=O)C=C)C(C)O
InChIInChI=1S/C12H18O5/c1-5-8-12(9(4)13,16-10(14)6-2)17-11(15)7-3/h6-7,9,13H,2-3,5,8H2,1,4H3
InChIKeyBPNSLARUGQOIRC-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.32
Rot. Bonds7

About (2-hydroxy-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate

(2-hydroxy-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate (PubChem CID 141398047) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (2-hydroxy-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate.

Molecular Properties

Compound Name(2-hydroxy-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate
PubChem CID141398047
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(2-hydroxy-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC(CCC)(OC(=O)C=C)C(C)O
InChIInChI=1S/C12H18O5/c1-5-8-12(9(4)13,16-10(14)6-2)17-11(15)7-3/h6-7,9,13H,2-3,5,8H2,1,4H3
InChIKeyBPNSLARUGQOIRC-UHFFFAOYSA-N
XLogP1.32
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

(2-isocyanato-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate
CID 141231791
3-methylhexan-3-yl prop-2-enoate
CID 87498844
(3-hydroxy-2-prop-2-enoyloxybutan-2-yl) prop-2-enoate
CID 174261354
(3-methyl-2-oxohexan-3-yl) prop-2-enoate
CID 177124679
4-prop-2-enoyloxyoctan-4-yl prop-2-enoate
CID 141007070
7-pentyltridecan-7-yl prop-2-enoate
CID 166072578
2-(2-hydroxy-3-prop-2-enoyloxypentan-3-yl)oxycarbonylbenzoic acid
CID 174391621
(2-amino-3-hydroxypentan-3-yl) prop-2-enoate
CID 154432849
3-methoxyhexan-3-yl prop-2-enoate
CID 118937172
tert-butyl prop-2-enoate;propane-1,2-diol
CID 158874239
4-ethyloctan-4-yl prop-2-enoate
CID 164546411
(3-methyl-3-prop-2-enoyloxybutan-2-yl) prop-2-enoate;propyl prop-2-enoate
CID 159133201

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate?
The IUPAC name of (2-hydroxy-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate (CID 141398047) is (2-hydroxy-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate.
What is the SMILES notation for (2-hydroxy-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate?
The canonical SMILES for (2-hydroxy-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate is C=CC(=O)OC(CCC)(OC(=O)C=C)C(C)O.
What is the InChIKey of (2-hydroxy-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate?
The InChIKey is BPNSLARUGQOIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-5-8-12(9(4)13,16-10(14)6-2)17-11(15)7-3/h6-7,9,13H,2-3,5,8H2,1,4H3.
What are the key properties of (2-hydroxy-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate?
(2-hydroxy-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate has a molecular weight of 242.27 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate is sourced from PubChem (CID 141398047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).