(Z)-3-ethoxyhex-2-enoic acid

C8H14O3 — CID 88604542

IUPAC(Z)-3-ethoxyhex-2-enoic acid
SMILESCCC/C(=C/C(=O)O)OCC
InChIInChI=1S/C8H14O3/c1-3-5-7(11-4-2)6-8(9)10/h6H,3-5H2,1-2H3,(H,9,10)/b7-6-
InChIKeyJOVZAKYGGAZXAM-SREVYHEPSA-N
MW158.20 g/mol
LogP1.79
Rot. Bonds5

About (Z)-3-ethoxyhex-2-enoic acid

(Z)-3-ethoxyhex-2-enoic acid (PubChem CID 88604542) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is (Z)-3-ethoxyhex-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-ethoxyhex-2-enoic acid
PubChem CID88604542
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name(Z)-3-ethoxyhex-2-enoic acid
SMILESCCC/C(=C/C(=O)O)OCC
InChIInChI=1S/C8H14O3/c1-3-5-7(11-4-2)6-8(9)10/h6H,3-5H2,1-2H3,(H,9,10)/b7-6-
InChIKeyJOVZAKYGGAZXAM-SREVYHEPSA-N
XLogP1.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-hydroxyhex-2-enoate
CID 54707030
(Z)-3-hydroxyhex-2-enoic acid
CID 54724955
(Z)-3-ethoxycarbonyloct-2-enoic acid
CID 174480415
(Z)-3-carbamoylhex-2-enoic acid
CID 87098974
(Z)-3-ethoxycarbonyl-5-methylhex-2-enedioic acid
CID 88772588
ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762
3-methoxypent-2-enedioic acid
CID 86011063
ethyl (E)-3-aminohex-2-enoate
CID 10986503
(E)-3-chloro-4-ethoxy-4-oxobut-2-enoic acid
CID 119098846
3-cyano-3-ethoxyprop-2-enoic acid
CID 86138511
(3-ethoxy-3-oxopropyl) butanoate
CID 86150326

Frequently Asked Questions

What is the IUPAC name of (Z)-3-ethoxyhex-2-enoic acid?
The IUPAC name of (Z)-3-ethoxyhex-2-enoic acid (CID 88604542) is (Z)-3-ethoxyhex-2-enoic acid.
What is the SMILES notation for (Z)-3-ethoxyhex-2-enoic acid?
The canonical SMILES for (Z)-3-ethoxyhex-2-enoic acid is CCC/C(=C/C(=O)O)OCC.
What is the InChIKey of (Z)-3-ethoxyhex-2-enoic acid?
The InChIKey is JOVZAKYGGAZXAM-SREVYHEPSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-5-7(11-4-2)6-8(9)10/h6H,3-5H2,1-2H3,(H,9,10)/b7-6-.
What are the key properties of (Z)-3-ethoxyhex-2-enoic acid?
(Z)-3-ethoxyhex-2-enoic acid has a molecular weight of 158.20 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-ethoxyhex-2-enoic acid is sourced from PubChem (CID 88604542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).