(E)-2-(2-cyclopentyloxy-2-oxoethyl)-3-(2-ethylhexyl)but-2-enedioic acid

C19H30O6 — CID 22289124

IUPAC(E)-2-(2-cyclopentyloxy-2-oxoethyl)-3-(2-ethylhexyl)but-2-enedioic acid
SMILESCCCCC(CC)C/C(C(=O)O)=C(/CC(=O)OC1CCCC1)C(=O)O
InChIInChI=1S/C19H30O6/c1-3-5-8-13(4-2)11-15(18(21)22)16(19(23)24)12-17(20)25-14-9-6-7-10-14/h13-14H,3-12H2,1-2H3,(H,21,22)(H,23,24)/b16-15+
InChIKeySITKIDZPWCNPKE-FOCLMDBBSA-N
MW354.44 g/mol
LogP3.93
Rot. Bonds11

About (E)-2-(2-cyclopentyloxy-2-oxoethyl)-3-(2-ethylhexyl)but-2-enedioic acid

(E)-2-(2-cyclopentyloxy-2-oxoethyl)-3-(2-ethylhexyl)but-2-enedioic acid (PubChem CID 22289124) has the molecular formula C19H30O6 and a molecular weight of 354.44 g/mol. Its IUPAC name is (E)-2-(2-cyclopentyloxy-2-oxoethyl)-3-(2-ethylhexyl)but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-(2-cyclopentyloxy-2-oxoethyl)-3-(2-ethylhexyl)but-2-enedioic acid
PubChem CID22289124
Molecular FormulaC19H30O6
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Name(E)-2-(2-cyclopentyloxy-2-oxoethyl)-3-(2-ethylhexyl)but-2-enedioic acid
SMILESCCCCC(CC)C/C(C(=O)O)=C(/CC(=O)OC1CCCC1)C(=O)O
InChIInChI=1S/C19H30O6/c1-3-5-8-13(4-2)11-15(18(21)22)16(19(23)24)12-17(20)25-14-9-6-7-10-14/h13-14H,3-12H2,1-2H3,(H,21,22)(H,23,24)/b16-15+
InChIKeySITKIDZPWCNPKE-FOCLMDBBSA-N
XLogP3.93
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-cyclopentyloxy-2-oxoethyl)-3-(2-ethylhexyl)but-2-enedioic acid?
The IUPAC name of (E)-2-(2-cyclopentyloxy-2-oxoethyl)-3-(2-ethylhexyl)but-2-enedioic acid (CID 22289124) is (E)-2-(2-cyclopentyloxy-2-oxoethyl)-3-(2-ethylhexyl)but-2-enedioic acid.
What is the SMILES notation for (E)-2-(2-cyclopentyloxy-2-oxoethyl)-3-(2-ethylhexyl)but-2-enedioic acid?
The canonical SMILES for (E)-2-(2-cyclopentyloxy-2-oxoethyl)-3-(2-ethylhexyl)but-2-enedioic acid is CCCCC(CC)C/C(C(=O)O)=C(/CC(=O)OC1CCCC1)C(=O)O.
What is the InChIKey of (E)-2-(2-cyclopentyloxy-2-oxoethyl)-3-(2-ethylhexyl)but-2-enedioic acid?
The InChIKey is SITKIDZPWCNPKE-FOCLMDBBSA-N. The full InChI is InChI=1S/C19H30O6/c1-3-5-8-13(4-2)11-15(18(21)22)16(19(23)24)12-17(20)25-14-9-6-7-10-14/h13-14H,3-12H2,1-2H3,(H,21,22)(H,23,24)/b16-15+.
What are the key properties of (E)-2-(2-cyclopentyloxy-2-oxoethyl)-3-(2-ethylhexyl)but-2-enedioic acid?
(E)-2-(2-cyclopentyloxy-2-oxoethyl)-3-(2-ethylhexyl)but-2-enedioic acid has a molecular weight of 354.44 g/mol, XLogP of 3.93, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-cyclopentyloxy-2-oxoethyl)-3-(2-ethylhexyl)but-2-enedioic acid is sourced from PubChem (CID 22289124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).