(E)-2-(2-butoxy-2-oxoethyl)dec-4-enoic acid

C16H28O4 — CID 87830763

IUPAC(E)-2-(2-butoxy-2-oxoethyl)dec-4-enoic acid
SMILESCCCCC/C=C/CC(CC(=O)OCCCC)C(=O)O
InChIInChI=1S/C16H28O4/c1-3-5-7-8-9-10-11-14(16(18)19)13-15(17)20-12-6-4-2/h9-10,14H,3-8,11-13H2,1-2H3,(H,18,19)/b10-9+
InChIKeyVVTSPOZWNQMMSV-MDZDMXLPSA-N
MW284.40 g/mol
LogP3.95
Rot. Bonds12

About (E)-2-(2-butoxy-2-oxoethyl)dec-4-enoic acid

(E)-2-(2-butoxy-2-oxoethyl)dec-4-enoic acid (PubChem CID 87830763) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is (E)-2-(2-butoxy-2-oxoethyl)dec-4-enoic acid.

Molecular Properties

Compound Name(E)-2-(2-butoxy-2-oxoethyl)dec-4-enoic acid
PubChem CID87830763
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name(E)-2-(2-butoxy-2-oxoethyl)dec-4-enoic acid
SMILESCCCCC/C=C/CC(CC(=O)OCCCC)C(=O)O
InChIInChI=1S/C16H28O4/c1-3-5-7-8-9-10-11-14(16(18)19)13-15(17)20-12-6-4-2/h9-10,14H,3-8,11-13H2,1-2H3,(H,18,19)/b10-9+
InChIKeyVVTSPOZWNQMMSV-MDZDMXLPSA-N
XLogP3.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.95
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'}

Analyze (E)-2-(2-butoxy-2-oxoethyl)dec-4-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

(E)-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(E)-3-carboxyhenicos-5-enoyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxoethyl]icos-4-enoic acid
CID 118316992
(E)-2-[2-(2-hydroxypropoxy)-2-oxoethyl]dec-4-enoic acid
CID 101278459
2-(2-octadec-1-enoxy-2-oxoethyl)icos-4-enoic acid
CID 74935001
(2R)-2-[(E)-hexadec-2-enyl]butanedioic acid
CID 98067241
2-[(2E,9E)-hexadeca-2,9-dienyl]butanedioic acid
CID 101278130
2-pentacos-2-enylbutanedioic acid
CID 139984745
2-pentadec-2-enylbutanedioic acid
CID 54072439
tris(octadec-9-enyl) propane-1,2,3-tricarboxylate
CID 57200988
CID 170844575
CID 170844575
2-[2-(4-methylcyclohexyl)oxy-2-oxoethyl]icos-4-enoic acid
CID 74934313
3-O-heptadeca-8,11-dienyl 2-O-heptadec-8-enyl 1-O-pentadecyl propane-1,2,3-tricarboxylate
CID 5239431
ditridecyl 2-[(E)-icos-12-enyl]butanedioate
CID 101276991

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-butoxy-2-oxoethyl)dec-4-enoic acid?
The IUPAC name of (E)-2-(2-butoxy-2-oxoethyl)dec-4-enoic acid (CID 87830763) is (E)-2-(2-butoxy-2-oxoethyl)dec-4-enoic acid.
What is the SMILES notation for (E)-2-(2-butoxy-2-oxoethyl)dec-4-enoic acid?
The canonical SMILES for (E)-2-(2-butoxy-2-oxoethyl)dec-4-enoic acid is CCCCC/C=C/CC(CC(=O)OCCCC)C(=O)O.
What is the InChIKey of (E)-2-(2-butoxy-2-oxoethyl)dec-4-enoic acid?
The InChIKey is VVTSPOZWNQMMSV-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H28O4/c1-3-5-7-8-9-10-11-14(16(18)19)13-15(17)20-12-6-4-2/h9-10,14H,3-8,11-13H2,1-2H3,(H,18,19)/b10-9+.
What are the key properties of (E)-2-(2-butoxy-2-oxoethyl)dec-4-enoic acid?
(E)-2-(2-butoxy-2-oxoethyl)dec-4-enoic acid has a molecular weight of 284.40 g/mol, XLogP of 3.95, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-butoxy-2-oxoethyl)dec-4-enoic acid is sourced from PubChem (CID 87830763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).