(Z)-4-[(E)-hexadec-2-en-7-yl]oxy-2-methyl-4-oxobut-2-enoic acid

C21H36O4 — CID 6444276

IUPAC(Z)-4-[(E)-hexadec-2-en-7-yl]oxy-2-methyl-4-oxobut-2-enoic acid
SMILESC/C=C/CCCC(CCCCCCCCC)OC(=O)/C=C(/C)C(=O)O
InChIInChI=1S/C21H36O4/c1-4-6-8-10-11-12-14-16-19(15-13-9-7-5-2)25-20(22)17-18(3)21(23)24/h5,7,17,19H,4,6,8-16H2,1-3H3,(H,23,24)/b7-5+,18-17-
InChIKeySHOFERKZKPIVEA-KFFQXIENSA-N
MW352.52 g/mol
LogP5.82
Rot. Bonds15

About (Z)-4-[(E)-hexadec-2-en-7-yl]oxy-2-methyl-4-oxobut-2-enoic acid

(Z)-4-[(E)-hexadec-2-en-7-yl]oxy-2-methyl-4-oxobut-2-enoic acid (PubChem CID 6444276) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is (Z)-4-[(E)-hexadec-2-en-7-yl]oxy-2-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(E)-hexadec-2-en-7-yl]oxy-2-methyl-4-oxobut-2-enoic acid
PubChem CID6444276
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name(Z)-4-[(E)-hexadec-2-en-7-yl]oxy-2-methyl-4-oxobut-2-enoic acid
SMILESC/C=C/CCCC(CCCCCCCCC)OC(=O)/C=C(/C)C(=O)O
InChIInChI=1S/C21H36O4/c1-4-6-8-10-11-12-14-16-19(15-13-9-7-5-2)25-20(22)17-18(3)21(23)24/h5,7,17,19H,4,6,8-16H2,1-3H3,(H,23,24)/b7-5+,18-17-
InChIKeySHOFERKZKPIVEA-KFFQXIENSA-N
XLogP5.82
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-4-[(E)-hexadec-2-en-7-yl]oxy-2-methyl-4-oxobut-2-enoic acid with MolForge

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Related Compounds

hexadecan-4-yl 3-methylbut-2-enoate
CID 558170
octadec-16-en-4-yl octadecanoate
CID 57012323
[(Z)-tetracont-9-en-18-yl] hydrogen carbonate
CID 88508610
18-oxononadec-11-en-7-yl acetate
CID 76539164
4-ethylidene-2-methylpent-2-enedioic acid;octan-3-yl prop-2-enoate
CID 88603144
(Z)-4-icosan-9-yloxy-4-oxobut-2-enoic acid
CID 122673358
(Z)-4-oxo-4-pentadecan-6-yloxybut-2-enoic acid
CID 88546152
4-octadecan-9-yloxy-4-oxobut-2-enoic acid
CID 54294336
[(11E,13E)-18-oxononadeca-11,13-dien-7-yl] acetate
CID 57435742
(Z)-9-hexanoyloxytetracos-13-enoic acid
CID 138177130
(Z)-9-heptanoyloxydocos-13-enoic acid
CID 138163733
(13Z,16Z)-9-acetyloxytetracosa-13,16-dienoic acid
CID 138304511

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(E)-hexadec-2-en-7-yl]oxy-2-methyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(E)-hexadec-2-en-7-yl]oxy-2-methyl-4-oxobut-2-enoic acid (CID 6444276) is (Z)-4-[(E)-hexadec-2-en-7-yl]oxy-2-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(E)-hexadec-2-en-7-yl]oxy-2-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(E)-hexadec-2-en-7-yl]oxy-2-methyl-4-oxobut-2-enoic acid is C/C=C/CCCC(CCCCCCCCC)OC(=O)/C=C(/C)C(=O)O.
What is the InChIKey of (Z)-4-[(E)-hexadec-2-en-7-yl]oxy-2-methyl-4-oxobut-2-enoic acid?
The InChIKey is SHOFERKZKPIVEA-KFFQXIENSA-N. The full InChI is InChI=1S/C21H36O4/c1-4-6-8-10-11-12-14-16-19(15-13-9-7-5-2)25-20(22)17-18(3)21(23)24/h5,7,17,19H,4,6,8-16H2,1-3H3,(H,23,24)/b7-5+,18-17-.
What are the key properties of (Z)-4-[(E)-hexadec-2-en-7-yl]oxy-2-methyl-4-oxobut-2-enoic acid?
(Z)-4-[(E)-hexadec-2-en-7-yl]oxy-2-methyl-4-oxobut-2-enoic acid has a molecular weight of 352.52 g/mol, XLogP of 5.82, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(E)-hexadec-2-en-7-yl]oxy-2-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 6444276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).