(2-ethyl-6-hydroxyhexyl) 2-methylprop-2-enoate

C12H22O3 — CID 87140924

IUPAC(2-ethyl-6-hydroxyhexyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CC)CCCCO
InChIInChI=1S/C12H22O3/c1-4-11(7-5-6-8-13)9-15-12(14)10(2)3/h11,13H,2,4-9H2,1,3H3
InChIKeyCTNSOJDRWGNOTO-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.29
Rot. Bonds8

About (2-ethyl-6-hydroxyhexyl) 2-methylprop-2-enoate

(2-ethyl-6-hydroxyhexyl) 2-methylprop-2-enoate (PubChem CID 87140924) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (2-ethyl-6-hydroxyhexyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2-ethyl-6-hydroxyhexyl) 2-methylprop-2-enoate
PubChem CID87140924
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(2-ethyl-6-hydroxyhexyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CC)CCCCO
InChIInChI=1S/C12H22O3/c1-4-11(7-5-6-8-13)9-15-12(14)10(2)3/h11,13H,2,4-9H2,1,3H3
InChIKeyCTNSOJDRWGNOTO-UHFFFAOYSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
(6-hydroxy-2-methylhexyl) 2-methylprop-2-enoate
CID 139797896
2-hexadecyldocosyl 2-methylprop-2-enoate
CID 140764286
2-heptylundecyl 2-methylprop-2-enoate
CID 90816570
butane-1,4-diol;2-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 122641854
dodecyl 2-methylprop-2-enoate;ethane;2-ethylhexyl 2-methylprop-2-enoate;4-hydroxybutyl prop-2-enoate;bis(2-hydroxyethyl prop-2-enoate)
CID 167596722
[12-methyl-2-(8-methylnonyl)tridecyl] 2-methylprop-2-enoate
CID 140900809
butane-1,4-diol;2-hydroxypropyl 2-methylprop-2-enoate
CID 87278867
[7-ethyl-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
CID 155725182
5-ethyloctadecyl 2-methylprop-2-enoate
CID 87137443
[1-(2-ethylhexoxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate
CID 139671212
dodecyl 2-methylprop-2-enoate;2-ethylhexyl 2-methylprop-2-enoate;8-methylnonyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;2-methylpropyl 2-methylprop-2-enoate
CID 174792834

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-6-hydroxyhexyl) 2-methylprop-2-enoate?
The IUPAC name of (2-ethyl-6-hydroxyhexyl) 2-methylprop-2-enoate (CID 87140924) is (2-ethyl-6-hydroxyhexyl) 2-methylprop-2-enoate.
What is the SMILES notation for (2-ethyl-6-hydroxyhexyl) 2-methylprop-2-enoate?
The canonical SMILES for (2-ethyl-6-hydroxyhexyl) 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CC)CCCCO.
What is the InChIKey of (2-ethyl-6-hydroxyhexyl) 2-methylprop-2-enoate?
The InChIKey is CTNSOJDRWGNOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-4-11(7-5-6-8-13)9-15-12(14)10(2)3/h11,13H,2,4-9H2,1,3H3.
What are the key properties of (2-ethyl-6-hydroxyhexyl) 2-methylprop-2-enoate?
(2-ethyl-6-hydroxyhexyl) 2-methylprop-2-enoate has a molecular weight of 214.30 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-6-hydroxyhexyl) 2-methylprop-2-enoate is sourced from PubChem (CID 87140924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).