(Z,7S,11S)-7-acetyloxy-11-methoxy-4-methyldodec-3-enoic acid

C16H28O5 — CID 134854061

IUPAC(Z,7S,11S)-7-acetyloxy-11-methoxy-4-methyldodec-3-enoic acid
SMILESCO[C@@H](C)CCC[C@@H](CC/C(C)=C\CC(=O)O)OC(C)=O
InChIInChI=1S/C16H28O5/c1-12(9-11-16(18)19)8-10-15(21-14(3)17)7-5-6-13(2)20-4/h9,13,15H,5-8,10-11H2,1-4H3,(H,18,19)/b12-9-/t13-,15-/m0/s1
InChIKeyMLXWASROYNPBDM-DGUGNXMESA-N
MW300.40 g/mol
LogP3.32
Rot. Bonds11

About (Z,7S,11S)-7-acetyloxy-11-methoxy-4-methyldodec-3-enoic acid

(Z,7S,11S)-7-acetyloxy-11-methoxy-4-methyldodec-3-enoic acid (PubChem CID 134854061) has the molecular formula C16H28O5 and a molecular weight of 300.40 g/mol. Its IUPAC name is (Z,7S,11S)-7-acetyloxy-11-methoxy-4-methyldodec-3-enoic acid.

Molecular Properties

Compound Name(Z,7S,11S)-7-acetyloxy-11-methoxy-4-methyldodec-3-enoic acid
PubChem CID134854061
Molecular FormulaC16H28O5
Molecular Weight300.40 g/mol
Exact Mass300.19
IUPAC Name(Z,7S,11S)-7-acetyloxy-11-methoxy-4-methyldodec-3-enoic acid
SMILESCO[C@@H](C)CCC[C@@H](CC/C(C)=C\CC(=O)O)OC(C)=O
InChIInChI=1S/C16H28O5/c1-12(9-11-16(18)19)8-10-15(21-14(3)17)7-5-6-13(2)20-4/h9,13,15H,5-8,10-11H2,1-4H3,(H,18,19)/b12-9-/t13-,15-/m0/s1
InChIKeyMLXWASROYNPBDM-DGUGNXMESA-N
XLogP3.32
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S,6S,9Z)-2-methoxy-9-methyltrideca-9,12-dien-6-yl] acetate
CID 134863295
4-acetyloxynonanoic acid
CID 168891082
[(2R,6R)-6-acetyloxyheptan-2-yl] acetate
CID 100950858
(5R)-5-acetyloxyhexanoic acid
CID 87649956
(4S)-4-acetyloxyheptanoic acid
CID 166058872
7-acetyloxyoctanoic acid
CID 14119881
9-acetyloxydocosanoic acid
CID 86038226
9-acetyloxyhexadecanoic acid
CID 134813994
4-acetyloxypentanoic acid
CID 14737198
methyl 9-acetyloxyoctadecanoate;methyl 9,13-diacetyloxyoctadecanoate;methyl hexadecanoate;methyl octadecanoate
CID 159123511
hexan-2-yl acetate;3-methoxybutyl acetate
CID 161348178
(E)-6-methoxy-2-methylhept-2-enoic acid
CID 22026595

Frequently Asked Questions

What is the IUPAC name of (Z,7S,11S)-7-acetyloxy-11-methoxy-4-methyldodec-3-enoic acid?
The IUPAC name of (Z,7S,11S)-7-acetyloxy-11-methoxy-4-methyldodec-3-enoic acid (CID 134854061) is (Z,7S,11S)-7-acetyloxy-11-methoxy-4-methyldodec-3-enoic acid.
What is the SMILES notation for (Z,7S,11S)-7-acetyloxy-11-methoxy-4-methyldodec-3-enoic acid?
The canonical SMILES for (Z,7S,11S)-7-acetyloxy-11-methoxy-4-methyldodec-3-enoic acid is CO[C@@H](C)CCC[C@@H](CC/C(C)=C\CC(=O)O)OC(C)=O.
What is the InChIKey of (Z,7S,11S)-7-acetyloxy-11-methoxy-4-methyldodec-3-enoic acid?
The InChIKey is MLXWASROYNPBDM-DGUGNXMESA-N. The full InChI is InChI=1S/C16H28O5/c1-12(9-11-16(18)19)8-10-15(21-14(3)17)7-5-6-13(2)20-4/h9,13,15H,5-8,10-11H2,1-4H3,(H,18,19)/b12-9-/t13-,15-/m0/s1.
What are the key properties of (Z,7S,11S)-7-acetyloxy-11-methoxy-4-methyldodec-3-enoic acid?
(Z,7S,11S)-7-acetyloxy-11-methoxy-4-methyldodec-3-enoic acid has a molecular weight of 300.40 g/mol, XLogP of 3.32, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,7S,11S)-7-acetyloxy-11-methoxy-4-methyldodec-3-enoic acid is sourced from PubChem (CID 134854061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).