(Z)-4-oxo-4-pentadecan-6-yloxybut-2-enoic acid

C19H34O4 — CID 88546152

IUPAC(Z)-4-oxo-4-pentadecan-6-yloxybut-2-enoic acid
SMILESCCCCCCCCCC(CCCCC)OC(=O)/C=C\C(=O)O
InChIInChI=1S/C19H34O4/c1-3-5-7-8-9-10-12-14-17(13-11-6-4-2)23-19(22)16-15-18(20)21/h15-17H,3-14H2,1-2H3,(H,20,21)/b16-15-
InChIKeyBOLCHQGSLYHQSO-NXVVXOECSA-N
MW326.48 g/mol
LogP5.26
Rot. Bonds15

About (Z)-4-oxo-4-pentadecan-6-yloxybut-2-enoic acid

(Z)-4-oxo-4-pentadecan-6-yloxybut-2-enoic acid (PubChem CID 88546152) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is (Z)-4-oxo-4-pentadecan-6-yloxybut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-4-pentadecan-6-yloxybut-2-enoic acid
PubChem CID88546152
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name(Z)-4-oxo-4-pentadecan-6-yloxybut-2-enoic acid
SMILESCCCCCCCCCC(CCCCC)OC(=O)/C=C\C(=O)O
InChIInChI=1S/C19H34O4/c1-3-5-7-8-9-10-12-14-17(13-11-6-4-2)23-19(22)16-15-18(20)21/h15-17H,3-14H2,1-2H3,(H,20,21)/b16-15-
InChIKeyBOLCHQGSLYHQSO-NXVVXOECSA-N
XLogP5.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.26
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'}

Analyze (Z)-4-oxo-4-pentadecan-6-yloxybut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(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-oxo-4-pentadecan-6-yloxybut-2-enoic acid?
The IUPAC name of (Z)-4-oxo-4-pentadecan-6-yloxybut-2-enoic acid (CID 88546152) is (Z)-4-oxo-4-pentadecan-6-yloxybut-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-4-pentadecan-6-yloxybut-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-4-pentadecan-6-yloxybut-2-enoic acid is CCCCCCCCCC(CCCCC)OC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-oxo-4-pentadecan-6-yloxybut-2-enoic acid?
The InChIKey is BOLCHQGSLYHQSO-NXVVXOECSA-N. The full InChI is InChI=1S/C19H34O4/c1-3-5-7-8-9-10-12-14-17(13-11-6-4-2)23-19(22)16-15-18(20)21/h15-17H,3-14H2,1-2H3,(H,20,21)/b16-15-.
What are the key properties of (Z)-4-oxo-4-pentadecan-6-yloxybut-2-enoic acid?
(Z)-4-oxo-4-pentadecan-6-yloxybut-2-enoic acid has a molecular weight of 326.48 g/mol, XLogP of 5.26, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxo-4-pentadecan-6-yloxybut-2-enoic acid is sourced from PubChem (CID 88546152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).