methyl (3S,5R,8E)-3,5-dihydroxy-8-methylundeca-8,10-dienoate

C13H22O4 — CID 53387504

IUPACmethyl (3S,5R,8E)-3,5-dihydroxy-8-methylundeca-8,10-dienoate
SMILESC=C/C=C(\C)CC[C@@H](O)C[C@H](O)CC(=O)OC
InChIInChI=1S/C13H22O4/c1-4-5-10(2)6-7-11(14)8-12(15)9-13(16)17-3/h4-5,11-12,14-15H,1,6-9H2,2-3H3/b10-5+/t11-,12+/m1/s1
InChIKeyLMFWMDRALYGQES-SRXIBPRUSA-N
MW242.31 g/mol
LogP1.57
Rot. Bonds8

About methyl (3S,5R,8E)-3,5-dihydroxy-8-methylundeca-8,10-dienoate

methyl (3S,5R,8E)-3,5-dihydroxy-8-methylundeca-8,10-dienoate (PubChem CID 53387504) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is methyl (3S,5R,8E)-3,5-dihydroxy-8-methylundeca-8,10-dienoate.

Molecular Properties

Compound Namemethyl (3S,5R,8E)-3,5-dihydroxy-8-methylundeca-8,10-dienoate
PubChem CID53387504
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namemethyl (3S,5R,8E)-3,5-dihydroxy-8-methylundeca-8,10-dienoate
SMILESC=C/C=C(\C)CC[C@@H](O)C[C@H](O)CC(=O)OC
InChIInChI=1S/C13H22O4/c1-4-5-10(2)6-7-11(14)8-12(15)9-13(16)17-3/h4-5,11-12,14-15H,1,6-9H2,2-3H3/b10-5+/t11-,12+/m1/s1
InChIKeyLMFWMDRALYGQES-SRXIBPRUSA-N
XLogP1.57
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,5R,8E)-3,5-dihydroxy-8-methylundeca-8,10-dienoate?
The IUPAC name of methyl (3S,5R,8E)-3,5-dihydroxy-8-methylundeca-8,10-dienoate (CID 53387504) is methyl (3S,5R,8E)-3,5-dihydroxy-8-methylundeca-8,10-dienoate.
What is the SMILES notation for methyl (3S,5R,8E)-3,5-dihydroxy-8-methylundeca-8,10-dienoate?
The canonical SMILES for methyl (3S,5R,8E)-3,5-dihydroxy-8-methylundeca-8,10-dienoate is C=C/C=C(\C)CC[C@@H](O)C[C@H](O)CC(=O)OC.
What is the InChIKey of methyl (3S,5R,8E)-3,5-dihydroxy-8-methylundeca-8,10-dienoate?
The InChIKey is LMFWMDRALYGQES-SRXIBPRUSA-N. The full InChI is InChI=1S/C13H22O4/c1-4-5-10(2)6-7-11(14)8-12(15)9-13(16)17-3/h4-5,11-12,14-15H,1,6-9H2,2-3H3/b10-5+/t11-,12+/m1/s1.
What are the key properties of methyl (3S,5R,8E)-3,5-dihydroxy-8-methylundeca-8,10-dienoate?
methyl (3S,5R,8E)-3,5-dihydroxy-8-methylundeca-8,10-dienoate has a molecular weight of 242.31 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5R,8E)-3,5-dihydroxy-8-methylundeca-8,10-dienoate is sourced from PubChem (CID 53387504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).