(Z)-5-ethyl-3-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)non-2-enoic acid

C28H52O4 — CID 19025214

IUPAC(Z)-5-ethyl-3-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)non-2-enoic acid
SMILESCCCCC(CC)COC(=O)/C(CC(CC)CCCC)=C(/CC(CC)CCCC)C(=O)O
InChIInChI=1S/C28H52O4/c1-7-13-16-22(10-4)19-25(27(29)30)26(20-23(11-5)17-14-8-2)28(31)32-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3,(H,29,30)/b26-25-
InChIKeyWAPKLXDLXUSYJO-QPLCGJKRSA-N
MW452.72 g/mol
LogP8.34
Rot. Bonds20

About (Z)-5-ethyl-3-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)non-2-enoic acid

(Z)-5-ethyl-3-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)non-2-enoic acid (PubChem CID 19025214) has the molecular formula C28H52O4 and a molecular weight of 452.72 g/mol. Its IUPAC name is (Z)-5-ethyl-3-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)non-2-enoic acid.

Molecular Properties

Compound Name(Z)-5-ethyl-3-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)non-2-enoic acid
PubChem CID19025214
Molecular FormulaC28H52O4
Molecular Weight452.72 g/mol
Exact Mass452.39
IUPAC Name(Z)-5-ethyl-3-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)non-2-enoic acid
SMILESCCCCC(CC)COC(=O)/C(CC(CC)CCCC)=C(/CC(CC)CCCC)C(=O)O
InChIInChI=1S/C28H52O4/c1-7-13-16-22(10-4)19-25(27(29)30)26(20-23(11-5)17-14-8-2)28(31)32-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3,(H,29,30)/b26-25-
InChIKeyWAPKLXDLXUSYJO-QPLCGJKRSA-N
XLogP8.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (Z)-5-ethyl-3-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)non-2-enoic acid?
The IUPAC name of (Z)-5-ethyl-3-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)non-2-enoic acid (CID 19025214) is (Z)-5-ethyl-3-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)non-2-enoic acid.
What is the SMILES notation for (Z)-5-ethyl-3-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)non-2-enoic acid?
The canonical SMILES for (Z)-5-ethyl-3-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)non-2-enoic acid is CCCCC(CC)COC(=O)/C(CC(CC)CCCC)=C(/CC(CC)CCCC)C(=O)O.
What is the InChIKey of (Z)-5-ethyl-3-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)non-2-enoic acid?
The InChIKey is WAPKLXDLXUSYJO-QPLCGJKRSA-N. The full InChI is InChI=1S/C28H52O4/c1-7-13-16-22(10-4)19-25(27(29)30)26(20-23(11-5)17-14-8-2)28(31)32-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3,(H,29,30)/b26-25-.
What are the key properties of (Z)-5-ethyl-3-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)non-2-enoic acid?
(Z)-5-ethyl-3-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)non-2-enoic acid has a molecular weight of 452.72 g/mol, XLogP of 8.34, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-ethyl-3-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)non-2-enoic acid is sourced from PubChem (CID 19025214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).