5-ethyl-2-(oxiran-2-ylmethyl)non-2-enoic acid;prop-2-enoic acid

C17H28O5 — CID 175748796

IUPAC5-ethyl-2-(oxiran-2-ylmethyl)non-2-enoic acid;prop-2-enoic acid
SMILESC=CC(=O)O.CCCCC(CC)CC=C(CC1CO1)C(=O)O
InChIInChI=1S/C14H24O3.C3H4O2/c1-3-5-6-11(4-2)7-8-12(14(15)16)9-13-10-17-13;1-2-3(4)5/h8,11,13H,3-7,9-10H2,1-2H3,(H,15,16);2H,1H2,(H,4,5)
InChIKeyBKQOBCNSCKIOIO-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.65
Rot. Bonds10

About 5-ethyl-2-(oxiran-2-ylmethyl)non-2-enoic acid;prop-2-enoic acid

5-ethyl-2-(oxiran-2-ylmethyl)non-2-enoic acid;prop-2-enoic acid (PubChem CID 175748796) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is 5-ethyl-2-(oxiran-2-ylmethyl)non-2-enoic acid;prop-2-enoic acid.

Molecular Properties

Compound Name5-ethyl-2-(oxiran-2-ylmethyl)non-2-enoic acid;prop-2-enoic acid
PubChem CID175748796
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name5-ethyl-2-(oxiran-2-ylmethyl)non-2-enoic acid;prop-2-enoic acid
SMILESC=CC(=O)O.CCCCC(CC)CC=C(CC1CO1)C(=O)O
InChIInChI=1S/C14H24O3.C3H4O2/c1-3-5-6-11(4-2)7-8-12(14(15)16)9-13-10-17-13;1-2-3(4)5/h8,11,13H,3-7,9-10H2,1-2H3,(H,15,16);2H,1H2,(H,4,5)
InChIKeyBKQOBCNSCKIOIO-UHFFFAOYSA-N
XLogP3.65
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-2-(hydroxymethyl)non-2-enoic acid
CID 57299484
2-(3-ethylheptylidene)butanedioic acid
CID 54415150
2-ethylhexyl-λ2-stannane;tris(prop-2-enoic acid)
CID 173132844
ethane-1,2-diol;5-ethyl-2-methylnon-2-enoic acid
CID 173238030
butyl 2-(oxiran-2-ylmethyl)prop-2-enoate;prop-2-enoic acid
CID 175434098
4-ethyloct-1-ene;hexanedioic acid
CID 175450276
5-ethyl-2-methylheptadec-2-enoic acid
CID 123385877
tetrakis(pentane-1,1-diol);bis(prop-2-enoic acid)
CID 175987497
(4S)-4-ethyloct-1-ene
CID 129373406
2-(2-ethylhexadecyl)oxirane
CID 174869726
azane;2-(2-ethylhexyl)but-2-enedioic acid
CID 173356782
methyl (Z)-5-ethyl-2-prop-2-enoyloxynon-2-enoate
CID 142739208

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(oxiran-2-ylmethyl)non-2-enoic acid;prop-2-enoic acid?
The IUPAC name of 5-ethyl-2-(oxiran-2-ylmethyl)non-2-enoic acid;prop-2-enoic acid (CID 175748796) is 5-ethyl-2-(oxiran-2-ylmethyl)non-2-enoic acid;prop-2-enoic acid.
What is the SMILES notation for 5-ethyl-2-(oxiran-2-ylmethyl)non-2-enoic acid;prop-2-enoic acid?
The canonical SMILES for 5-ethyl-2-(oxiran-2-ylmethyl)non-2-enoic acid;prop-2-enoic acid is C=CC(=O)O.CCCCC(CC)CC=C(CC1CO1)C(=O)O.
What is the InChIKey of 5-ethyl-2-(oxiran-2-ylmethyl)non-2-enoic acid;prop-2-enoic acid?
The InChIKey is BKQOBCNSCKIOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3.C3H4O2/c1-3-5-6-11(4-2)7-8-12(14(15)16)9-13-10-17-13;1-2-3(4)5/h8,11,13H,3-7,9-10H2,1-2H3,(H,15,16);2H,1H2,(H,4,5).
What are the key properties of 5-ethyl-2-(oxiran-2-ylmethyl)non-2-enoic acid;prop-2-enoic acid?
5-ethyl-2-(oxiran-2-ylmethyl)non-2-enoic acid;prop-2-enoic acid has a molecular weight of 312.41 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(oxiran-2-ylmethyl)non-2-enoic acid;prop-2-enoic acid is sourced from PubChem (CID 175748796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).