(E)-11-heptanoyloxyundec-9-enoic acid

C18H32O4 — CID 132527134

IUPAC(E)-11-heptanoyloxyundec-9-enoic acid
SMILESCCCCCCC(=O)OC/C=C/CCCCCCCC(=O)O
InChIInChI=1S/C18H32O4/c1-2-3-4-12-15-18(21)22-16-13-10-8-6-5-7-9-11-14-17(19)20/h10,13H,2-9,11-12,14-16H2,1H3,(H,19,20)/b13-10+
InChIKeyMIMPJNKNBAQECC-JLHYYAGUSA-N
MW312.45 g/mol
LogP4.87
Rot. Bonds15

About (E)-11-heptanoyloxyundec-9-enoic acid

(E)-11-heptanoyloxyundec-9-enoic acid (PubChem CID 132527134) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is (E)-11-heptanoyloxyundec-9-enoic acid.

Molecular Properties

Compound Name(E)-11-heptanoyloxyundec-9-enoic acid
PubChem CID132527134
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name(E)-11-heptanoyloxyundec-9-enoic acid
SMILESCCCCCCC(=O)OC/C=C/CCCCCCCC(=O)O
InChIInChI=1S/C18H32O4/c1-2-3-4-12-15-18(21)22-16-13-10-8-6-5-7-9-11-14-17(19)20/h10,13H,2-9,11-12,14-16H2,1H3,(H,19,20)/b13-10+
InChIKeyMIMPJNKNBAQECC-JLHYYAGUSA-N
XLogP4.87
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.87
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'}

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Related Compounds

Ethyl Oleate
CID 5363269
Butyl Oleate
CID 5354342
Ethyl linolenate
CID 5367460
Omega-3 Fatty Acids
CID 56842239
Ethyl Linoleate
CID 5282184
Omega-6 Fatty Acids
CID 56842208
Decyl Oleate
CID 5363234
2-Hexenyl octanoate, (E)-
CID 5365136
Cetyl Oleate
CID 5377655
Stearyl oleate
CID 5365194
Butyl ricinoleate
CID 5354175
13(S)-Hpode
CID 5280720

Frequently Asked Questions

What is the IUPAC name of (E)-11-heptanoyloxyundec-9-enoic acid?
The IUPAC name of (E)-11-heptanoyloxyundec-9-enoic acid (CID 132527134) is (E)-11-heptanoyloxyundec-9-enoic acid.
What is the SMILES notation for (E)-11-heptanoyloxyundec-9-enoic acid?
The canonical SMILES for (E)-11-heptanoyloxyundec-9-enoic acid is CCCCCCC(=O)OC/C=C/CCCCCCCC(=O)O.
What is the InChIKey of (E)-11-heptanoyloxyundec-9-enoic acid?
The InChIKey is MIMPJNKNBAQECC-JLHYYAGUSA-N. The full InChI is InChI=1S/C18H32O4/c1-2-3-4-12-15-18(21)22-16-13-10-8-6-5-7-9-11-14-17(19)20/h10,13H,2-9,11-12,14-16H2,1H3,(H,19,20)/b13-10+.
What are the key properties of (E)-11-heptanoyloxyundec-9-enoic acid?
(E)-11-heptanoyloxyundec-9-enoic acid has a molecular weight of 312.45 g/mol, XLogP of 4.87, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-11-heptanoyloxyundec-9-enoic acid is sourced from PubChem (CID 132527134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).