4-octadecan-9-yloxy-4-oxobut-2-enoic acid

C22H40O4 — CID 54294336

IUPAC4-octadecan-9-yloxy-4-oxobut-2-enoic acid
SMILESCCCCCCCCCC(CCCCCCCC)OC(=O)C=CC(=O)O
InChIInChI=1S/C22H40O4/c1-3-5-7-9-11-13-15-17-20(16-14-12-10-8-6-4-2)26-22(25)19-18-21(23)24/h18-20H,3-17H2,1-2H3,(H,23,24)
InChIKeyRZSXQCWDSBFFPG-UHFFFAOYSA-N
MW368.56 g/mol
LogP6.43
Rot. Bonds18

About 4-octadecan-9-yloxy-4-oxobut-2-enoic acid

4-octadecan-9-yloxy-4-oxobut-2-enoic acid (PubChem CID 54294336) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is 4-octadecan-9-yloxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-octadecan-9-yloxy-4-oxobut-2-enoic acid
PubChem CID54294336
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name4-octadecan-9-yloxy-4-oxobut-2-enoic acid
SMILESCCCCCCCCCC(CCCCCCCC)OC(=O)C=CC(=O)O
InChIInChI=1S/C22H40O4/c1-3-5-7-9-11-13-15-17-20(16-14-12-10-8-6-4-2)26-22(25)19-18-21(23)24/h18-20H,3-17H2,1-2H3,(H,23,24)
InChIKeyRZSXQCWDSBFFPG-UHFFFAOYSA-N
XLogP6.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 56.43
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
(Z)-4-icosan-9-yloxy-4-oxobut-2-enoic acid
CID 122673358
(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 4-octadecan-9-yloxy-4-oxobut-2-enoic acid?
The IUPAC name of 4-octadecan-9-yloxy-4-oxobut-2-enoic acid (CID 54294336) is 4-octadecan-9-yloxy-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-octadecan-9-yloxy-4-oxobut-2-enoic acid?
The canonical SMILES for 4-octadecan-9-yloxy-4-oxobut-2-enoic acid is CCCCCCCCCC(CCCCCCCC)OC(=O)C=CC(=O)O.
What is the InChIKey of 4-octadecan-9-yloxy-4-oxobut-2-enoic acid?
The InChIKey is RZSXQCWDSBFFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4/c1-3-5-7-9-11-13-15-17-20(16-14-12-10-8-6-4-2)26-22(25)19-18-21(23)24/h18-20H,3-17H2,1-2H3,(H,23,24).
What are the key properties of 4-octadecan-9-yloxy-4-oxobut-2-enoic acid?
4-octadecan-9-yloxy-4-oxobut-2-enoic acid has a molecular weight of 368.56 g/mol, XLogP of 6.43, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octadecan-9-yloxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 54294336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).