(E,9R,10S)-10-acetyloxy-9-methyldodec-6-enoic acid

C15H26O4 — CID 122413906

IUPAC(E,9R,10S)-10-acetyloxy-9-methyldodec-6-enoic acid
SMILESCC[C@H](OC(C)=O)[C@H](C)C/C=C/CCCCC(=O)O
InChIInChI=1S/C15H26O4/c1-4-14(19-13(3)16)12(2)10-8-6-5-7-9-11-15(17)18/h6,8,12,14H,4-5,7,9-11H2,1-3H3,(H,17,18)/b8-6+/t12-,14+/m1/s1
InChIKeyQIABSIVUORFSSY-AGMJWKPSSA-N
MW270.37 g/mol
LogP3.56
Rot. Bonds10

About (E,9R,10S)-10-acetyloxy-9-methyldodec-6-enoic acid

(E,9R,10S)-10-acetyloxy-9-methyldodec-6-enoic acid (PubChem CID 122413906) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is (E,9R,10S)-10-acetyloxy-9-methyldodec-6-enoic acid.

Molecular Properties

Compound Name(E,9R,10S)-10-acetyloxy-9-methyldodec-6-enoic acid
PubChem CID122413906
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name(E,9R,10S)-10-acetyloxy-9-methyldodec-6-enoic acid
SMILESCC[C@H](OC(C)=O)[C@H](C)C/C=C/CCCCC(=O)O
InChIInChI=1S/C15H26O4/c1-4-14(19-13(3)16)12(2)10-8-6-5-7-9-11-15(17)18/h6,8,12,14H,4-5,7,9-11H2,1-3H3,(H,17,18)/b8-6+/t12-,14+/m1/s1
InChIKeyQIABSIVUORFSSY-AGMJWKPSSA-N
XLogP3.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.56
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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Frequently Asked Questions

What is the IUPAC name of (E,9R,10S)-10-acetyloxy-9-methyldodec-6-enoic acid?
The IUPAC name of (E,9R,10S)-10-acetyloxy-9-methyldodec-6-enoic acid (CID 122413906) is (E,9R,10S)-10-acetyloxy-9-methyldodec-6-enoic acid.
What is the SMILES notation for (E,9R,10S)-10-acetyloxy-9-methyldodec-6-enoic acid?
The canonical SMILES for (E,9R,10S)-10-acetyloxy-9-methyldodec-6-enoic acid is CC[C@H](OC(C)=O)[C@H](C)C/C=C/CCCCC(=O)O.
What is the InChIKey of (E,9R,10S)-10-acetyloxy-9-methyldodec-6-enoic acid?
The InChIKey is QIABSIVUORFSSY-AGMJWKPSSA-N. The full InChI is InChI=1S/C15H26O4/c1-4-14(19-13(3)16)12(2)10-8-6-5-7-9-11-15(17)18/h6,8,12,14H,4-5,7,9-11H2,1-3H3,(H,17,18)/b8-6+/t12-,14+/m1/s1.
What are the key properties of (E,9R,10S)-10-acetyloxy-9-methyldodec-6-enoic acid?
(E,9R,10S)-10-acetyloxy-9-methyldodec-6-enoic acid has a molecular weight of 270.37 g/mol, XLogP of 3.56, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,9R,10S)-10-acetyloxy-9-methyldodec-6-enoic acid is sourced from PubChem (CID 122413906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).