(E)-3-hydroxy-2-prop-2-enoxyhex-2-enoic acid

C9H14O4 — CID 87763279

IUPAC(E)-3-hydroxy-2-prop-2-enoxyhex-2-enoic acid
SMILESC=CCO/C(C(=O)O)=C(/O)CCC
InChIInChI=1S/C9H14O4/c1-3-5-7(10)8(9(11)12)13-6-4-2/h4,10H,2-3,5-6H2,1H3,(H,11,12)/b8-7+
InChIKeyGXDDZUJRGMAMAO-BQYQJAHWSA-N
MW186.21 g/mol
LogP1.84
Rot. Bonds6

About (E)-3-hydroxy-2-prop-2-enoxyhex-2-enoic acid

(E)-3-hydroxy-2-prop-2-enoxyhex-2-enoic acid (PubChem CID 87763279) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (E)-3-hydroxy-2-prop-2-enoxyhex-2-enoic acid.

Molecular Properties

Compound Name(E)-3-hydroxy-2-prop-2-enoxyhex-2-enoic acid
PubChem CID87763279
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(E)-3-hydroxy-2-prop-2-enoxyhex-2-enoic acid
SMILESC=CCO/C(C(=O)O)=C(/O)CCC
InChIInChI=1S/C9H14O4/c1-3-5-7(10)8(9(11)12)13-6-4-2/h4,10H,2-3,5-6H2,1H3,(H,11,12)/b8-7+
InChIKeyGXDDZUJRGMAMAO-BQYQJAHWSA-N
XLogP1.84
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-prop-2-enoxybut-2-enoic acid
CID 74409051
(Z)-2-prop-2-enoxybut-2-enoic acid
CID 25228924
prop-2-enyl pentadecanoate
CID 87531612
prop-2-enyl tridecanoate
CID 91752122
prop-2-enyl 2-oxooctadecanoate
CID 140945960
azane;prop-2-enyl propanoate
CID 87729437
prop-2-enyl 2,2-dimethylbutanoate
CID 18714422
ethenyl butanoate;prop-2-enyl 2-methylprop-2-enoate
CID 174874911
carbonic acid;prop-1-ene;3-prop-2-enoxyprop-1-ene
CID 87667724
hepta-1,3-diene-3,4-diol
CID 140987988
carbamic acid;prop-2-enyl carbamate
CID 87466810
2-methylidenepentanoic acid;hydrate
CID 88770361

Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxy-2-prop-2-enoxyhex-2-enoic acid?
The IUPAC name of (E)-3-hydroxy-2-prop-2-enoxyhex-2-enoic acid (CID 87763279) is (E)-3-hydroxy-2-prop-2-enoxyhex-2-enoic acid.
What is the SMILES notation for (E)-3-hydroxy-2-prop-2-enoxyhex-2-enoic acid?
The canonical SMILES for (E)-3-hydroxy-2-prop-2-enoxyhex-2-enoic acid is C=CCO/C(C(=O)O)=C(/O)CCC.
What is the InChIKey of (E)-3-hydroxy-2-prop-2-enoxyhex-2-enoic acid?
The InChIKey is GXDDZUJRGMAMAO-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-5-7(10)8(9(11)12)13-6-4-2/h4,10H,2-3,5-6H2,1H3,(H,11,12)/b8-7+.
What are the key properties of (E)-3-hydroxy-2-prop-2-enoxyhex-2-enoic acid?
(E)-3-hydroxy-2-prop-2-enoxyhex-2-enoic acid has a molecular weight of 186.21 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-2-prop-2-enoxyhex-2-enoic acid is sourced from PubChem (CID 87763279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).