6-(3-carboxy-2-hydroxypropanoyl)oxy-2-methylidenehexanoic acid

C11H16O7 — CID 87085776

IUPAC6-(3-carboxy-2-hydroxypropanoyl)oxy-2-methylidenehexanoic acid
SMILESC=C(CCCCOC(=O)C(O)CC(=O)O)C(=O)O
InChIInChI=1S/C11H16O7/c1-7(10(15)16)4-2-3-5-18-11(17)8(12)6-9(13)14/h8,12H,1-6H2,(H,13,14)(H,15,16)
InChIKeyGCABVAPNQIXYBY-UHFFFAOYSA-N
MW260.24 g/mol
LogP0.18
Rot. Bonds9

About 6-(3-carboxy-2-hydroxypropanoyl)oxy-2-methylidenehexanoic acid

6-(3-carboxy-2-hydroxypropanoyl)oxy-2-methylidenehexanoic acid (PubChem CID 87085776) has the molecular formula C11H16O7 and a molecular weight of 260.24 g/mol. Its IUPAC name is 6-(3-carboxy-2-hydroxypropanoyl)oxy-2-methylidenehexanoic acid.

Molecular Properties

Compound Name6-(3-carboxy-2-hydroxypropanoyl)oxy-2-methylidenehexanoic acid
PubChem CID87085776
Molecular FormulaC11H16O7
Molecular Weight260.24 g/mol
Exact Mass260.09
IUPAC Name6-(3-carboxy-2-hydroxypropanoyl)oxy-2-methylidenehexanoic acid
SMILESC=C(CCCCOC(=O)C(O)CC(=O)O)C(=O)O
InChIInChI=1S/C11H16O7/c1-7(10(15)16)4-2-3-5-18-11(17)8(12)6-9(13)14/h8,12H,1-6H2,(H,13,14)(H,15,16)
InChIKeyGCABVAPNQIXYBY-UHFFFAOYSA-N
XLogP0.18
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-carboxy-2-hydroxypropanoyl)oxy-2-methylidenehexanoic acid?
The IUPAC name of 6-(3-carboxy-2-hydroxypropanoyl)oxy-2-methylidenehexanoic acid (CID 87085776) is 6-(3-carboxy-2-hydroxypropanoyl)oxy-2-methylidenehexanoic acid.
What is the SMILES notation for 6-(3-carboxy-2-hydroxypropanoyl)oxy-2-methylidenehexanoic acid?
The canonical SMILES for 6-(3-carboxy-2-hydroxypropanoyl)oxy-2-methylidenehexanoic acid is C=C(CCCCOC(=O)C(O)CC(=O)O)C(=O)O.
What is the InChIKey of 6-(3-carboxy-2-hydroxypropanoyl)oxy-2-methylidenehexanoic acid?
The InChIKey is GCABVAPNQIXYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O7/c1-7(10(15)16)4-2-3-5-18-11(17)8(12)6-9(13)14/h8,12H,1-6H2,(H,13,14)(H,15,16).
What are the key properties of 6-(3-carboxy-2-hydroxypropanoyl)oxy-2-methylidenehexanoic acid?
6-(3-carboxy-2-hydroxypropanoyl)oxy-2-methylidenehexanoic acid has a molecular weight of 260.24 g/mol, XLogP of 0.18, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-carboxy-2-hydroxypropanoyl)oxy-2-methylidenehexanoic acid is sourced from PubChem (CID 87085776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).