(E,7S)-7-methoxydodec-5-enoic acid

C13H24O3 — CID 162972977

IUPAC(E,7S)-7-methoxydodec-5-enoic acid
SMILESCCCCC[C@@H](/C=C/CCCC(=O)O)OC
InChIInChI=1S/C13H24O3/c1-3-4-6-9-12(16-2)10-7-5-8-11-13(14)15/h7,10,12H,3-6,8-9,11H2,1-2H3,(H,14,15)/b10-7+/t12-/m0/s1
InChIKeyZYUVYYBWWSSMTQ-PMDBQALLSA-N
MW228.33 g/mol
LogP3.39
Rot. Bonds10

About (E,7S)-7-methoxydodec-5-enoic acid

(E,7S)-7-methoxydodec-5-enoic acid (PubChem CID 162972977) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is (E,7S)-7-methoxydodec-5-enoic acid.

Molecular Properties

Compound Name(E,7S)-7-methoxydodec-5-enoic acid
PubChem CID162972977
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name(E,7S)-7-methoxydodec-5-enoic acid
SMILESCCCCC[C@@H](/C=C/CCCC(=O)O)OC
InChIInChI=1S/C13H24O3/c1-3-4-6-9-12(16-2)10-7-5-8-11-13(14)15/h7,10,12H,3-6,8-9,11H2,1-2H3,(H,14,15)/b10-7+/t12-/m0/s1
InChIKeyZYUVYYBWWSSMTQ-PMDBQALLSA-N
XLogP3.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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,7S)-7-methoxydodec-5-enoic acid?
The IUPAC name of (E,7S)-7-methoxydodec-5-enoic acid (CID 162972977) is (E,7S)-7-methoxydodec-5-enoic acid.
What is the SMILES notation for (E,7S)-7-methoxydodec-5-enoic acid?
The canonical SMILES for (E,7S)-7-methoxydodec-5-enoic acid is CCCCC[C@@H](/C=C/CCCC(=O)O)OC.
What is the InChIKey of (E,7S)-7-methoxydodec-5-enoic acid?
The InChIKey is ZYUVYYBWWSSMTQ-PMDBQALLSA-N. The full InChI is InChI=1S/C13H24O3/c1-3-4-6-9-12(16-2)10-7-5-8-11-13(14)15/h7,10,12H,3-6,8-9,11H2,1-2H3,(H,14,15)/b10-7+/t12-/m0/s1.
What are the key properties of (E,7S)-7-methoxydodec-5-enoic acid?
(E,7S)-7-methoxydodec-5-enoic acid has a molecular weight of 228.33 g/mol, XLogP of 3.39, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7S)-7-methoxydodec-5-enoic acid is sourced from PubChem (CID 162972977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).