(E)-3-(1-carboxyethoxycarbonyl)pentadec-4-enoic acid

C19H32O6 — CID 6441099

IUPAC(E)-3-(1-carboxyethoxycarbonyl)pentadec-4-enoic acid
SMILESCCCCCCCCCC/C=C/C(CC(=O)O)C(=O)OC(C)C(=O)O
InChIInChI=1S/C19H32O6/c1-3-4-5-6-7-8-9-10-11-12-13-16(14-17(20)21)19(24)25-15(2)18(22)23/h12-13,15-16H,3-11,14H2,1-2H3,(H,20,21)(H,22,23)/b13-12+
InChIKeyWSIJSDWKAKNNQL-OUKQBFOZSA-N
MW356.46 g/mol
LogP4.18
Rot. Bonds15

About (E)-3-(1-carboxyethoxycarbonyl)pentadec-4-enoic acid

(E)-3-(1-carboxyethoxycarbonyl)pentadec-4-enoic acid (PubChem CID 6441099) has the molecular formula C19H32O6 and a molecular weight of 356.46 g/mol. Its IUPAC name is (E)-3-(1-carboxyethoxycarbonyl)pentadec-4-enoic acid.

Molecular Properties

Compound Name(E)-3-(1-carboxyethoxycarbonyl)pentadec-4-enoic acid
PubChem CID6441099
Molecular FormulaC19H32O6
Molecular Weight356.46 g/mol
Exact Mass356.22
IUPAC Name(E)-3-(1-carboxyethoxycarbonyl)pentadec-4-enoic acid
SMILESCCCCCCCCCC/C=C/C(CC(=O)O)C(=O)OC(C)C(=O)O
InChIInChI=1S/C19H32O6/c1-3-4-5-6-7-8-9-10-11-12-13-16(14-17(20)21)19(24)25-15(2)18(22)23/h12-13,15-16H,3-11,14H2,1-2H3,(H,20,21)(H,22,23)/b13-12+
InChIKeyWSIJSDWKAKNNQL-OUKQBFOZSA-N
XLogP4.18
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-carboxyethoxycarbonyl)pentadec-4-enoic acid?
The IUPAC name of (E)-3-(1-carboxyethoxycarbonyl)pentadec-4-enoic acid (CID 6441099) is (E)-3-(1-carboxyethoxycarbonyl)pentadec-4-enoic acid.
What is the SMILES notation for (E)-3-(1-carboxyethoxycarbonyl)pentadec-4-enoic acid?
The canonical SMILES for (E)-3-(1-carboxyethoxycarbonyl)pentadec-4-enoic acid is CCCCCCCCCC/C=C/C(CC(=O)O)C(=O)OC(C)C(=O)O.
What is the InChIKey of (E)-3-(1-carboxyethoxycarbonyl)pentadec-4-enoic acid?
The InChIKey is WSIJSDWKAKNNQL-OUKQBFOZSA-N. The full InChI is InChI=1S/C19H32O6/c1-3-4-5-6-7-8-9-10-11-12-13-16(14-17(20)21)19(24)25-15(2)18(22)23/h12-13,15-16H,3-11,14H2,1-2H3,(H,20,21)(H,22,23)/b13-12+.
What are the key properties of (E)-3-(1-carboxyethoxycarbonyl)pentadec-4-enoic acid?
(E)-3-(1-carboxyethoxycarbonyl)pentadec-4-enoic acid has a molecular weight of 356.46 g/mol, XLogP of 4.18, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-carboxyethoxycarbonyl)pentadec-4-enoic acid is sourced from PubChem (CID 6441099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).