5-ethyl-2-(hydroxymethyl)non-2-enoic acid

C12H22O3 — CID 57299484

IUPAC5-ethyl-2-(hydroxymethyl)non-2-enoic acid
SMILESCCCCC(CC)CC=C(CO)C(=O)O
InChIInChI=1S/C12H22O3/c1-3-5-6-10(4-2)7-8-11(9-13)12(14)15/h8,10,13H,3-7,9H2,1-2H3,(H,14,15)
InChIKeyMWRKQMZSZNYKON-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.60
Rot. Bonds8

About 5-ethyl-2-(hydroxymethyl)non-2-enoic acid

5-ethyl-2-(hydroxymethyl)non-2-enoic acid (PubChem CID 57299484) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 5-ethyl-2-(hydroxymethyl)non-2-enoic acid.

Molecular Properties

Compound Name5-ethyl-2-(hydroxymethyl)non-2-enoic acid
PubChem CID57299484
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name5-ethyl-2-(hydroxymethyl)non-2-enoic acid
SMILESCCCCC(CC)CC=C(CO)C(=O)O
InChIInChI=1S/C12H22O3/c1-3-5-6-10(4-2)7-8-11(9-13)12(14)15/h8,10,13H,3-7,9H2,1-2H3,(H,14,15)
InChIKeyMWRKQMZSZNYKON-UHFFFAOYSA-N
XLogP2.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethylheptylidene)butanedioic acid
CID 54415150
ethane-1,2-diol;5-ethyl-2-methylnon-2-enoic acid
CID 173238030
5-ethyl-2-methylheptadec-2-enoic acid
CID 123385877
5-ethyl-2-(oxiran-2-ylmethyl)non-2-enoic acid;prop-2-enoic acid
CID 175748796
S-(2-ethylhexyl) 2-hydroxyethanethioate
CID 57180987
4-ethyloct-1-ene;hexanedioic acid
CID 175450276
azane;2-(2-ethylhexyl)but-2-enedioic acid
CID 173356782
2-ethylhexan-1-ol;3-hydroxyprop-2-enoic acid
CID 174892129
tert-butyl 5-ethyl-2-methylnon-2-enoate
CID 57281876
butanedioic acid;2-ethylhexan-1-ol
CID 159770263
2-methylpropyl 5-ethyl-2-methylnon-2-enoate
CID 173363777
5-ethylnon-2-en-2-ylbenzene
CID 139888186

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(hydroxymethyl)non-2-enoic acid?
The IUPAC name of 5-ethyl-2-(hydroxymethyl)non-2-enoic acid (CID 57299484) is 5-ethyl-2-(hydroxymethyl)non-2-enoic acid.
What is the SMILES notation for 5-ethyl-2-(hydroxymethyl)non-2-enoic acid?
The canonical SMILES for 5-ethyl-2-(hydroxymethyl)non-2-enoic acid is CCCCC(CC)CC=C(CO)C(=O)O.
What is the InChIKey of 5-ethyl-2-(hydroxymethyl)non-2-enoic acid?
The InChIKey is MWRKQMZSZNYKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-3-5-6-10(4-2)7-8-11(9-13)12(14)15/h8,10,13H,3-7,9H2,1-2H3,(H,14,15).
What are the key properties of 5-ethyl-2-(hydroxymethyl)non-2-enoic acid?
5-ethyl-2-(hydroxymethyl)non-2-enoic acid has a molecular weight of 214.30 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(hydroxymethyl)non-2-enoic acid is sourced from PubChem (CID 57299484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).