2-hydroxyethyl 2-propan-2-ylidenehex-3-enoate

C11H18O3 — CID 173088112

IUPAC2-hydroxyethyl 2-propan-2-ylidenehex-3-enoate
SMILESCCC=CC(C(=O)OCCO)=C(C)C
InChIInChI=1S/C11H18O3/c1-4-5-6-10(9(2)3)11(13)14-8-7-12/h5-6,12H,4,7-8H2,1-3H3
InChIKeyMPESKNCHBVYNTJ-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.82
Rot. Bonds5

About 2-hydroxyethyl 2-propan-2-ylidenehex-3-enoate

2-hydroxyethyl 2-propan-2-ylidenehex-3-enoate (PubChem CID 173088112) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 2-hydroxyethyl 2-propan-2-ylidenehex-3-enoate.

Molecular Properties

Compound Name2-hydroxyethyl 2-propan-2-ylidenehex-3-enoate
PubChem CID173088112
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name2-hydroxyethyl 2-propan-2-ylidenehex-3-enoate
SMILESCCC=CC(C(=O)OCCO)=C(C)C
InChIInChI=1S/C11H18O3/c1-4-5-6-10(9(2)3)11(13)14-8-7-12/h5-6,12H,4,7-8H2,1-3H3
InChIKeyMPESKNCHBVYNTJ-UHFFFAOYSA-N
XLogP1.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl 2-methylpent-2-enoate
CID 137318053
2-hydroxyethyl 2-methylhexa-2,3-dienoate
CID 175303335
2-hydroxyethyl 2-methylhept-2-enoate
CID 154084583
2-hydroxyethyl 3-ethoxy-2-methylprop-2-enoate
CID 173011903
hexyl 4-methyl-2-propan-2-ylidenepent-3-enoate
CID 89361428
2-hydroxyethyl 3-oxo-2-propan-2-ylidenepent-4-enoate
CID 87410832
[(Z)-hex-3-enyl] 2-oxopropanoate
CID 5363291
2-hydroxyethyl 2-methylprop-2-enoate;octakis(prop-1-ene)
CID 173395322
3-hydroxypropyl 2-methylhex-2-enoate
CID 139671823
2-hydroxyethyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate
CID 22757411
hexyl 2-(2-hydroxyethoxy)prop-2-enoate
CID 87769838
(Z)-hept-4-enoic acid;2-hydroxyethyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl (Z)-hept-4-enoate
CID 158612937

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2-propan-2-ylidenehex-3-enoate?
The IUPAC name of 2-hydroxyethyl 2-propan-2-ylidenehex-3-enoate (CID 173088112) is 2-hydroxyethyl 2-propan-2-ylidenehex-3-enoate.
What is the SMILES notation for 2-hydroxyethyl 2-propan-2-ylidenehex-3-enoate?
The canonical SMILES for 2-hydroxyethyl 2-propan-2-ylidenehex-3-enoate is CCC=CC(C(=O)OCCO)=C(C)C.
What is the InChIKey of 2-hydroxyethyl 2-propan-2-ylidenehex-3-enoate?
The InChIKey is MPESKNCHBVYNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-5-6-10(9(2)3)11(13)14-8-7-12/h5-6,12H,4,7-8H2,1-3H3.
What are the key properties of 2-hydroxyethyl 2-propan-2-ylidenehex-3-enoate?
2-hydroxyethyl 2-propan-2-ylidenehex-3-enoate has a molecular weight of 198.26 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-propan-2-ylidenehex-3-enoate is sourced from PubChem (CID 173088112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).