(Z)-4-(2-methyltetradecan-5-yloxy)-4-oxobut-2-enoic acid

C19H34O4 — CID 87993964

IUPAC(Z)-4-(2-methyltetradecan-5-yloxy)-4-oxobut-2-enoic acid
SMILESCCCCCCCCCC(CCC(C)C)OC(=O)/C=C\C(=O)O
InChIInChI=1S/C19H34O4/c1-4-5-6-7-8-9-10-11-17(13-12-16(2)3)23-19(22)15-14-18(20)21/h14-17H,4-13H2,1-3H3,(H,20,21)/b15-14-
InChIKeyUPURBIYNKPUXAX-PFONDFGASA-N
MW326.48 g/mol
LogP5.12
Rot. Bonds14

About (Z)-4-(2-methyltetradecan-5-yloxy)-4-oxobut-2-enoic acid

(Z)-4-(2-methyltetradecan-5-yloxy)-4-oxobut-2-enoic acid (PubChem CID 87993964) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is (Z)-4-(2-methyltetradecan-5-yloxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(2-methyltetradecan-5-yloxy)-4-oxobut-2-enoic acid
PubChem CID87993964
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name(Z)-4-(2-methyltetradecan-5-yloxy)-4-oxobut-2-enoic acid
SMILESCCCCCCCCCC(CCC(C)C)OC(=O)/C=C\C(=O)O
InChIInChI=1S/C19H34O4/c1-4-5-6-7-8-9-10-11-17(13-12-16(2)3)23-19(22)15-14-18(20)21/h14-17H,4-13H2,1-3H3,(H,20,21)/b15-14-
InChIKeyUPURBIYNKPUXAX-PFONDFGASA-N
XLogP5.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.12
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
(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
12-(3-carboxyprop-2-enoyloxy)octadecanoic acid
CID 54027120
4-(1-hydroxy-2-methyltetradecan-3-yl)oxy-4-oxobut-2-enoic acid
CID 91550501
dioctan-4-yl (E)-but-2-enedioate
CID 91734309
sodium;dioctan-2-yl (Z)-but-2-enedioate;hydride
CID 174987256
(2Z,4Z)-6-octan-3-yloxy-6-oxohexa-2,4-dienoic acid
CID 174812128
4-O-heptan-2-yl 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91701238
1-O-dodecyl 4-O-heptan-2-yl (E)-but-2-enedioate
CID 91693018

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2-methyltetradecan-5-yloxy)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(2-methyltetradecan-5-yloxy)-4-oxobut-2-enoic acid (CID 87993964) is (Z)-4-(2-methyltetradecan-5-yloxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(2-methyltetradecan-5-yloxy)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(2-methyltetradecan-5-yloxy)-4-oxobut-2-enoic acid is CCCCCCCCCC(CCC(C)C)OC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-(2-methyltetradecan-5-yloxy)-4-oxobut-2-enoic acid?
The InChIKey is UPURBIYNKPUXAX-PFONDFGASA-N. The full InChI is InChI=1S/C19H34O4/c1-4-5-6-7-8-9-10-11-17(13-12-16(2)3)23-19(22)15-14-18(20)21/h14-17H,4-13H2,1-3H3,(H,20,21)/b15-14-.
What are the key properties of (Z)-4-(2-methyltetradecan-5-yloxy)-4-oxobut-2-enoic acid?
(Z)-4-(2-methyltetradecan-5-yloxy)-4-oxobut-2-enoic acid has a molecular weight of 326.48 g/mol, XLogP of 5.12, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2-methyltetradecan-5-yloxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 87993964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).