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

C11H18O4 — CID 174480415

IUPAC(Z)-3-ethoxycarbonyloct-2-enoic acid
SMILESCCCCC/C(=C/C(=O)O)C(=O)OCC
InChIInChI=1S/C11H18O4/c1-3-5-6-7-9(8-10(12)13)11(14)15-4-2/h8H,3-7H2,1-2H3,(H,12,13)/b9-8-
InChIKeyCHDYCAXBXJIVBM-HJWRWDBZSA-N
MW214.26 g/mol
LogP2.14
Rot. Bonds7

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

(Z)-3-ethoxycarbonyloct-2-enoic acid (PubChem CID 174480415) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is (Z)-3-ethoxycarbonyloct-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-ethoxycarbonyloct-2-enoic acid
PubChem CID174480415
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name(Z)-3-ethoxycarbonyloct-2-enoic acid
SMILESCCCCC/C(=C/C(=O)O)C(=O)OCC
InChIInChI=1S/C11H18O4/c1-3-5-6-7-9(8-10(12)13)11(14)15-4-2/h8H,3-7H2,1-2H3,(H,12,13)/b9-8-
InChIKeyCHDYCAXBXJIVBM-HJWRWDBZSA-N
XLogP2.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diethyl (Z)-2-decylbut-2-enedioate
CID 12644247
ethyl 2-(fluoromethylidene)octanoate
CID 175267988
(Z)-2-decylbut-2-enedioic acid
CID 18386424
1-O-dodecyl 4-O-hexadecyl 2-hexadecylbut-2-enedioate
CID 173374288
(Z)-3-ethoxycarbonyl-5-methylhex-2-enedioic acid
CID 88772588
3-trioctylsilyloxycarbonylhexadec-2-enoic acid
CID 54492547
(E)-3-acetyltridec-2-enoic acid
CID 87707693
ethyl 2-oxoheptanoate
CID 11745091
3-ethoxycarbonyl-5-phenylpent-2-enoic acid
CID 54034231
sodium;(Z)-2-hexadecylbut-2-enedioic acid;hydride
CID 173462321
(Z)-3-sulfanylcarbonylpentadec-2-enoic acid
CID 141134587
ethyl 2-benzylidenedecanoate
CID 70212022

Frequently Asked Questions

What is the IUPAC name of (Z)-3-ethoxycarbonyloct-2-enoic acid?
The IUPAC name of (Z)-3-ethoxycarbonyloct-2-enoic acid (CID 174480415) is (Z)-3-ethoxycarbonyloct-2-enoic acid.
What is the SMILES notation for (Z)-3-ethoxycarbonyloct-2-enoic acid?
The canonical SMILES for (Z)-3-ethoxycarbonyloct-2-enoic acid is CCCCC/C(=C/C(=O)O)C(=O)OCC.
What is the InChIKey of (Z)-3-ethoxycarbonyloct-2-enoic acid?
The InChIKey is CHDYCAXBXJIVBM-HJWRWDBZSA-N. The full InChI is InChI=1S/C11H18O4/c1-3-5-6-7-9(8-10(12)13)11(14)15-4-2/h8H,3-7H2,1-2H3,(H,12,13)/b9-8-.
What are the key properties of (Z)-3-ethoxycarbonyloct-2-enoic acid?
(Z)-3-ethoxycarbonyloct-2-enoic acid has a molecular weight of 214.26 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-ethoxycarbonyloct-2-enoic acid is sourced from PubChem (CID 174480415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).