methyl (3R)-3-hydroxyhepta-5,6-dienoate

C8H12O3 — CID 138980789

IUPACmethyl (3R)-3-hydroxyhepta-5,6-dienoate
SMILESC=C=CC[C@@H](O)CC(=O)OC
InChIInChI=1S/C8H12O3/c1-3-4-5-7(9)6-8(10)11-2/h4,7,9H,1,5-6H2,2H3/t7-/m1/s1
InChIKeyJKZJCWYOUZAWJM-SSDOTTSWSA-N
MW156.18 g/mol
LogP0.64
Rot. Bonds4

About methyl (3R)-3-hydroxyhepta-5,6-dienoate

methyl (3R)-3-hydroxyhepta-5,6-dienoate (PubChem CID 138980789) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is methyl (3R)-3-hydroxyhepta-5,6-dienoate.

Molecular Properties

Compound Namemethyl (3R)-3-hydroxyhepta-5,6-dienoate
PubChem CID138980789
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namemethyl (3R)-3-hydroxyhepta-5,6-dienoate
SMILESC=C=CC[C@@H](O)CC(=O)OC
InChIInChI=1S/C8H12O3/c1-3-4-5-7(9)6-8(10)11-2/h4,7,9H,1,5-6H2,2H3/t7-/m1/s1
InChIKeyJKZJCWYOUZAWJM-SSDOTTSWSA-N
XLogP0.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-hydroxyhepta-5,6-dienoate?
The IUPAC name of methyl (3R)-3-hydroxyhepta-5,6-dienoate (CID 138980789) is methyl (3R)-3-hydroxyhepta-5,6-dienoate.
What is the SMILES notation for methyl (3R)-3-hydroxyhepta-5,6-dienoate?
The canonical SMILES for methyl (3R)-3-hydroxyhepta-5,6-dienoate is C=C=CC[C@@H](O)CC(=O)OC.
What is the InChIKey of methyl (3R)-3-hydroxyhepta-5,6-dienoate?
The InChIKey is JKZJCWYOUZAWJM-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H12O3/c1-3-4-5-7(9)6-8(10)11-2/h4,7,9H,1,5-6H2,2H3/t7-/m1/s1.
What are the key properties of methyl (3R)-3-hydroxyhepta-5,6-dienoate?
methyl (3R)-3-hydroxyhepta-5,6-dienoate has a molecular weight of 156.18 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-hydroxyhepta-5,6-dienoate is sourced from PubChem (CID 138980789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).