(Z)-4-icosan-9-yloxy-4-oxobut-2-enoic acid

C24H44O4 — CID 122673358

IUPAC(Z)-4-icosan-9-yloxy-4-oxobut-2-enoic acid
SMILESCCCCCCCCCCCC(CCCCCCCC)OC(=O)/C=C\C(=O)O
InChIInChI=1S/C24H44O4/c1-3-5-7-9-11-12-13-15-17-19-22(18-16-14-10-8-6-4-2)28-24(27)21-20-23(25)26/h20-22H,3-19H2,1-2H3,(H,25,26)/b21-20-
InChIKeyMUFXWCHBORHGOH-MRCUWXFGSA-N
MW396.61 g/mol
LogP7.21
Rot. Bonds20

About (Z)-4-icosan-9-yloxy-4-oxobut-2-enoic acid

(Z)-4-icosan-9-yloxy-4-oxobut-2-enoic acid (PubChem CID 122673358) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is (Z)-4-icosan-9-yloxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-icosan-9-yloxy-4-oxobut-2-enoic acid
PubChem CID122673358
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name(Z)-4-icosan-9-yloxy-4-oxobut-2-enoic acid
SMILESCCCCCCCCCCCC(CCCCCCCC)OC(=O)/C=C\C(=O)O
InChIInChI=1S/C24H44O4/c1-3-5-7-9-11-12-13-15-17-19-22(18-16-14-10-8-6-4-2)28-24(27)21-20-23(25)26/h20-22H,3-19H2,1-2H3,(H,25,26)/b21-20-
InChIKeyMUFXWCHBORHGOH-MRCUWXFGSA-N
XLogP7.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 57.21
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

(Z)-4-oxo-4-pentadecan-6-yloxybut-2-enoic acid
CID 88546152
4-octadecan-9-yloxy-4-oxobut-2-enoic acid
CID 54294336
(E)-4-decan-5-yloxy-4-oxobut-2-enoic acid
CID 22719389
didodecan-5-yl (E)-but-2-enedioate
CID 87334763
(Z)-4-(2-methyltetradecan-5-yloxy)-4-oxobut-2-enoic acid
CID 87993964
12-(3-carboxyprop-2-enoyloxy)octadecanoic acid
CID 54027120
dioctan-4-yl (E)-but-2-enedioate
CID 91734309
(2Z,4Z)-6-octan-3-yloxy-6-oxohexa-2,4-dienoic acid
CID 174812128
4-(1-hydroxy-2-methyltetradecan-3-yl)oxy-4-oxobut-2-enoic acid
CID 91550501
1-O-nonyl 4-O-octan-4-yl (E)-but-2-enedioate
CID 91735998
1-O-heptyl 4-O-octan-4-yl (E)-but-2-enedioate
CID 91732442
octadecan-6-yl prop-2-enoate
CID 91523695

Frequently Asked Questions

What is the IUPAC name of (Z)-4-icosan-9-yloxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-icosan-9-yloxy-4-oxobut-2-enoic acid (CID 122673358) is (Z)-4-icosan-9-yloxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-icosan-9-yloxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-icosan-9-yloxy-4-oxobut-2-enoic acid is CCCCCCCCCCCC(CCCCCCCC)OC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-icosan-9-yloxy-4-oxobut-2-enoic acid?
The InChIKey is MUFXWCHBORHGOH-MRCUWXFGSA-N. The full InChI is InChI=1S/C24H44O4/c1-3-5-7-9-11-12-13-15-17-19-22(18-16-14-10-8-6-4-2)28-24(27)21-20-23(25)26/h20-22H,3-19H2,1-2H3,(H,25,26)/b21-20-.
What are the key properties of (Z)-4-icosan-9-yloxy-4-oxobut-2-enoic acid?
(Z)-4-icosan-9-yloxy-4-oxobut-2-enoic acid has a molecular weight of 396.61 g/mol, XLogP of 7.21, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-icosan-9-yloxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 122673358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).