(Z)-3-octoxycarbonyl-2-octylundec-2-enoic acid

C28H52O4 — CID 18361673

IUPAC(Z)-3-octoxycarbonyl-2-octylundec-2-enoic acid
SMILESCCCCCCCCOC(=O)/C(CCCCCCCC)=C(/CCCCCCCC)C(=O)O
InChIInChI=1S/C28H52O4/c1-4-7-10-13-16-19-22-25(27(29)30)26(23-20-17-14-11-8-5-2)28(31)32-24-21-18-15-12-9-6-3/h4-24H2,1-3H3,(H,29,30)/b26-25-
InChIKeyXAIWLZFIXKHLDU-QPLCGJKRSA-N
MW452.72 g/mol
LogP8.77
Rot. Bonds23

About (Z)-3-octoxycarbonyl-2-octylundec-2-enoic acid

(Z)-3-octoxycarbonyl-2-octylundec-2-enoic acid (PubChem CID 18361673) has the molecular formula C28H52O4 and a molecular weight of 452.72 g/mol. Its IUPAC name is (Z)-3-octoxycarbonyl-2-octylundec-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-octoxycarbonyl-2-octylundec-2-enoic acid
PubChem CID18361673
Molecular FormulaC28H52O4
Molecular Weight452.72 g/mol
Exact Mass452.39
IUPAC Name(Z)-3-octoxycarbonyl-2-octylundec-2-enoic acid
SMILESCCCCCCCCOC(=O)/C(CCCCCCCC)=C(/CCCCCCCC)C(=O)O
InChIInChI=1S/C28H52O4/c1-4-7-10-13-16-19-22-25(27(29)30)26(23-20-17-14-11-8-5-2)28(31)32-24-21-18-15-12-9-6-3/h4-24H2,1-3H3,(H,29,30)/b26-25-
InChIKeyXAIWLZFIXKHLDU-QPLCGJKRSA-N
XLogP8.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-octoxycarbonyl-2-octylundec-2-enoic acid?
The IUPAC name of (Z)-3-octoxycarbonyl-2-octylundec-2-enoic acid (CID 18361673) is (Z)-3-octoxycarbonyl-2-octylundec-2-enoic acid.
What is the SMILES notation for (Z)-3-octoxycarbonyl-2-octylundec-2-enoic acid?
The canonical SMILES for (Z)-3-octoxycarbonyl-2-octylundec-2-enoic acid is CCCCCCCCOC(=O)/C(CCCCCCCC)=C(/CCCCCCCC)C(=O)O.
What is the InChIKey of (Z)-3-octoxycarbonyl-2-octylundec-2-enoic acid?
The InChIKey is XAIWLZFIXKHLDU-QPLCGJKRSA-N. The full InChI is InChI=1S/C28H52O4/c1-4-7-10-13-16-19-22-25(27(29)30)26(23-20-17-14-11-8-5-2)28(31)32-24-21-18-15-12-9-6-3/h4-24H2,1-3H3,(H,29,30)/b26-25-.
What are the key properties of (Z)-3-octoxycarbonyl-2-octylundec-2-enoic acid?
(Z)-3-octoxycarbonyl-2-octylundec-2-enoic acid has a molecular weight of 452.72 g/mol, XLogP of 8.77, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-octoxycarbonyl-2-octylundec-2-enoic acid is sourced from PubChem (CID 18361673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).