3-(2-hydroxypropylidene)heptanoic acid

C10H18O3 — CID 57206956

IUPAC3-(2-hydroxypropylidene)heptanoic acid
SMILESCCCCC(=CC(C)O)CC(=O)O
InChIInChI=1S/C10H18O3/c1-3-4-5-9(6-8(2)11)7-10(12)13/h6,8,11H,3-5,7H2,1-2H3,(H,12,13)
InChIKeyMUXOCPBMTWZKLW-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.96
Rot. Bonds6

About 3-(2-hydroxypropylidene)heptanoic acid

3-(2-hydroxypropylidene)heptanoic acid (PubChem CID 57206956) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 3-(2-hydroxypropylidene)heptanoic acid.

Molecular Properties

Compound Name3-(2-hydroxypropylidene)heptanoic acid
PubChem CID57206956
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name3-(2-hydroxypropylidene)heptanoic acid
SMILESCCCCC(=CC(C)O)CC(=O)O
InChIInChI=1S/C10H18O3/c1-3-4-5-9(6-8(2)11)7-10(12)13/h6,8,11H,3-5,7H2,1-2H3,(H,12,13)
InChIKeyMUXOCPBMTWZKLW-UHFFFAOYSA-N
XLogP1.96
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxypropylidene)heptanoic acid?
The IUPAC name of 3-(2-hydroxypropylidene)heptanoic acid (CID 57206956) is 3-(2-hydroxypropylidene)heptanoic acid.
What is the SMILES notation for 3-(2-hydroxypropylidene)heptanoic acid?
The canonical SMILES for 3-(2-hydroxypropylidene)heptanoic acid is CCCCC(=CC(C)O)CC(=O)O.
What is the InChIKey of 3-(2-hydroxypropylidene)heptanoic acid?
The InChIKey is MUXOCPBMTWZKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-3-4-5-9(6-8(2)11)7-10(12)13/h6,8,11H,3-5,7H2,1-2H3,(H,12,13).
What are the key properties of 3-(2-hydroxypropylidene)heptanoic acid?
3-(2-hydroxypropylidene)heptanoic acid has a molecular weight of 186.25 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxypropylidene)heptanoic acid is sourced from PubChem (CID 57206956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).