2-butyl-6,7-dihydroxyheptanoic acid;2,3-dimethoxy-3-phenylprop-2-enoic acid

C22H34O8 — CID 66822865

IUPAC2-butyl-6,7-dihydroxyheptanoic acid;2,3-dimethoxy-3-phenylprop-2-enoic acid
SMILESCCCCC(CCCC(O)CO)C(=O)O.COC(C(=O)O)=C(OC)c1ccccc1
InChIInChI=1S/C11H12O4.C11H22O4/c1-14-9(10(15-2)11(12)13)8-6-4-3-5-7-8;1-2-3-5-9(11(14)15)6-4-7-10(13)8-12/h3-7H,1-2H3,(H,12,13);9-10,12-13H,2-8H2,1H3,(H,14,15)
InChIKeySSDMCDVVYNPTBL-UHFFFAOYSA-N
MW426.51 g/mol
LogP3.13
Rot. Bonds13

About 2-butyl-6,7-dihydroxyheptanoic acid;2,3-dimethoxy-3-phenylprop-2-enoic acid

2-butyl-6,7-dihydroxyheptanoic acid;2,3-dimethoxy-3-phenylprop-2-enoic acid (PubChem CID 66822865) has the molecular formula C22H34O8 and a molecular weight of 426.51 g/mol. Its IUPAC name is 2-butyl-6,7-dihydroxyheptanoic acid;2,3-dimethoxy-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name2-butyl-6,7-dihydroxyheptanoic acid;2,3-dimethoxy-3-phenylprop-2-enoic acid
PubChem CID66822865
Molecular FormulaC22H34O8
Molecular Weight426.51 g/mol
Exact Mass426.23
IUPAC Name2-butyl-6,7-dihydroxyheptanoic acid;2,3-dimethoxy-3-phenylprop-2-enoic acid
SMILESCCCCC(CCCC(O)CO)C(=O)O.COC(C(=O)O)=C(OC)c1ccccc1
InChIInChI=1S/C11H12O4.C11H22O4/c1-14-9(10(15-2)11(12)13)8-6-4-3-5-7-8;1-2-3-5-9(11(14)15)6-4-7-10(13)8-12/h3-7H,1-2H3,(H,12,13);9-10,12-13H,2-8H2,1H3,(H,14,15)
InChIKeySSDMCDVVYNPTBL-UHFFFAOYSA-N
XLogP3.13
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-6,7-dihydroxyheptanoic acid;2,3-dimethoxy-3-phenylprop-2-enoic acid?
The IUPAC name of 2-butyl-6,7-dihydroxyheptanoic acid;2,3-dimethoxy-3-phenylprop-2-enoic acid (CID 66822865) is 2-butyl-6,7-dihydroxyheptanoic acid;2,3-dimethoxy-3-phenylprop-2-enoic acid.
What is the SMILES notation for 2-butyl-6,7-dihydroxyheptanoic acid;2,3-dimethoxy-3-phenylprop-2-enoic acid?
The canonical SMILES for 2-butyl-6,7-dihydroxyheptanoic acid;2,3-dimethoxy-3-phenylprop-2-enoic acid is CCCCC(CCCC(O)CO)C(=O)O.COC(C(=O)O)=C(OC)c1ccccc1.
What is the InChIKey of 2-butyl-6,7-dihydroxyheptanoic acid;2,3-dimethoxy-3-phenylprop-2-enoic acid?
The InChIKey is SSDMCDVVYNPTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4.C11H22O4/c1-14-9(10(15-2)11(12)13)8-6-4-3-5-7-8;1-2-3-5-9(11(14)15)6-4-7-10(13)8-12/h3-7H,1-2H3,(H,12,13);9-10,12-13H,2-8H2,1H3,(H,14,15).
What are the key properties of 2-butyl-6,7-dihydroxyheptanoic acid;2,3-dimethoxy-3-phenylprop-2-enoic acid?
2-butyl-6,7-dihydroxyheptanoic acid;2,3-dimethoxy-3-phenylprop-2-enoic acid has a molecular weight of 426.51 g/mol, XLogP of 3.13, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6,7-dihydroxyheptanoic acid;2,3-dimethoxy-3-phenylprop-2-enoic acid is sourced from PubChem (CID 66822865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).