(Z)-4-dodecoxy-4-oxobut-2-enoic acid

C16H28O4 — CID 5366034

IUPAC(Z)-4-dodecoxy-4-oxobut-2-enoic acid
SMILESCCCCCCCCCCCCOC(=O)/C=C\C(=O)O
InChIInChI=1S/C16H28O4/c1-2-3-4-5-6-7-8-9-10-11-14-20-16(19)13-12-15(17)18/h12-13H,2-11,14H2,1H3,(H,17,18)/b13-12-
InChIKeyIIPCXIGUIPAGQB-SEYXRHQNSA-N
MW284.40 g/mol
LogP4.09
Rot. Bonds13

About (Z)-4-dodecoxy-4-oxobut-2-enoic acid

(Z)-4-dodecoxy-4-oxobut-2-enoic acid (PubChem CID 5366034) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is (Z)-4-dodecoxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-dodecoxy-4-oxobut-2-enoic acid
PubChem CID5366034
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name(Z)-4-dodecoxy-4-oxobut-2-enoic acid
SMILESCCCCCCCCCCCCOC(=O)/C=C\C(=O)O
InChIInChI=1S/C16H28O4/c1-2-3-4-5-6-7-8-9-10-11-14-20-16(19)13-12-15(17)18/h12-13H,2-11,14H2,1H3,(H,17,18)/b13-12-
InChIKeyIIPCXIGUIPAGQB-SEYXRHQNSA-N
XLogP4.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.09
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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Frequently Asked Questions

What is the IUPAC name of (Z)-4-dodecoxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-dodecoxy-4-oxobut-2-enoic acid (CID 5366034) is (Z)-4-dodecoxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-dodecoxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-dodecoxy-4-oxobut-2-enoic acid is CCCCCCCCCCCCOC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-dodecoxy-4-oxobut-2-enoic acid?
The InChIKey is IIPCXIGUIPAGQB-SEYXRHQNSA-N. The full InChI is InChI=1S/C16H28O4/c1-2-3-4-5-6-7-8-9-10-11-14-20-16(19)13-12-15(17)18/h12-13H,2-11,14H2,1H3,(H,17,18)/b13-12-.
What are the key properties of (Z)-4-dodecoxy-4-oxobut-2-enoic acid?
(Z)-4-dodecoxy-4-oxobut-2-enoic acid has a molecular weight of 284.40 g/mol, XLogP of 4.09, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-dodecoxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 5366034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).