(6-hydroxy-3,4,5-trimethylhexyl) prop-2-enoate

C12H22O3 — CID 54169332

IUPAC(6-hydroxy-3,4,5-trimethylhexyl) prop-2-enoate
SMILESC=CC(=O)OCCC(C)C(C)C(C)CO
InChIInChI=1S/C12H22O3/c1-5-12(14)15-7-6-9(2)11(4)10(3)8-13/h5,9-11,13H,1,6-8H2,2-4H3
InChIKeyOTXDJGWCEGHRNV-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.01
Rot. Bonds7

About (6-hydroxy-3,4,5-trimethylhexyl) prop-2-enoate

(6-hydroxy-3,4,5-trimethylhexyl) prop-2-enoate (PubChem CID 54169332) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (6-hydroxy-3,4,5-trimethylhexyl) prop-2-enoate.

Molecular Properties

Compound Name(6-hydroxy-3,4,5-trimethylhexyl) prop-2-enoate
PubChem CID54169332
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(6-hydroxy-3,4,5-trimethylhexyl) prop-2-enoate
SMILESC=CC(=O)OCCC(C)C(C)C(C)CO
InChIInChI=1S/C12H22O3/c1-5-12(14)15-7-6-9(2)11(4)10(3)8-13/h5,9-11,13H,1,6-8H2,2-4H3
InChIKeyOTXDJGWCEGHRNV-UHFFFAOYSA-N
XLogP2.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxy-3-methyl-4-prop-2-enoyloxybutyl) prop-2-enoate
CID 19429006
(3-chloro-4-hydroxybutyl) prop-2-enoate
CID 88836729
3,4,4-trimethylpentyl prop-2-enoate
CID 151450744
3-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162118365
ethyl 2-methyl-4-prop-2-enoyloxybutanoate
CID 59157368
2-(1-hydroxy-4-methylpentan-2-yl)oxyethyl prop-2-enoate
CID 167180507
3-(2-prop-2-enoyloxyethyl)hexyl prop-2-enoate
CID 19016961
3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(3-prop-2-enoyloxybutoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butyl prop-2-enoate
CID 102116747
3-prop-2-enoyloxybutyl prop-2-enoate;5-prop-2-enoyloxypentyl prop-2-enoate
CID 162239045
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
2-hydroxyethyl prop-2-enoate;hexakis(prop-1-ene)
CID 173070225
2-propan-2-ylsulfanylethyl prop-2-enoate
CID 58422252

Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-3,4,5-trimethylhexyl) prop-2-enoate?
The IUPAC name of (6-hydroxy-3,4,5-trimethylhexyl) prop-2-enoate (CID 54169332) is (6-hydroxy-3,4,5-trimethylhexyl) prop-2-enoate.
What is the SMILES notation for (6-hydroxy-3,4,5-trimethylhexyl) prop-2-enoate?
The canonical SMILES for (6-hydroxy-3,4,5-trimethylhexyl) prop-2-enoate is C=CC(=O)OCCC(C)C(C)C(C)CO.
What is the InChIKey of (6-hydroxy-3,4,5-trimethylhexyl) prop-2-enoate?
The InChIKey is OTXDJGWCEGHRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-12(14)15-7-6-9(2)11(4)10(3)8-13/h5,9-11,13H,1,6-8H2,2-4H3.
What are the key properties of (6-hydroxy-3,4,5-trimethylhexyl) prop-2-enoate?
(6-hydroxy-3,4,5-trimethylhexyl) prop-2-enoate has a molecular weight of 214.30 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-3,4,5-trimethylhexyl) prop-2-enoate is sourced from PubChem (CID 54169332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).