4-hydroxyheptyl 2-hydroxypropanoate

C10H20O4 — CID 91538962

IUPAC4-hydroxyheptyl 2-hydroxypropanoate
SMILESCCCC(O)CCCOC(=O)C(C)O
InChIInChI=1S/C10H20O4/c1-3-5-9(12)6-4-7-14-10(13)8(2)11/h8-9,11-12H,3-7H2,1-2H3
InChIKeyDAFRNJWMKKWNRQ-UHFFFAOYSA-N
MW204.27 g/mol
LogP0.85
Rot. Bonds7

About 4-hydroxyheptyl 2-hydroxypropanoate

4-hydroxyheptyl 2-hydroxypropanoate (PubChem CID 91538962) has the molecular formula C10H20O4 and a molecular weight of 204.27 g/mol. Its IUPAC name is 4-hydroxyheptyl 2-hydroxypropanoate.

Molecular Properties

Compound Name4-hydroxyheptyl 2-hydroxypropanoate
PubChem CID91538962
Molecular FormulaC10H20O4
Molecular Weight204.27 g/mol
Exact Mass204.14
IUPAC Name4-hydroxyheptyl 2-hydroxypropanoate
SMILESCCCC(O)CCCOC(=O)C(C)O
InChIInChI=1S/C10H20O4/c1-3-5-9(12)6-4-7-14-10(13)8(2)11/h8-9,11-12H,3-7H2,1-2H3
InChIKeyDAFRNJWMKKWNRQ-UHFFFAOYSA-N
XLogP0.85
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxyheptyl 2-hydroxypropanoate?
The IUPAC name of 4-hydroxyheptyl 2-hydroxypropanoate (CID 91538962) is 4-hydroxyheptyl 2-hydroxypropanoate.
What is the SMILES notation for 4-hydroxyheptyl 2-hydroxypropanoate?
The canonical SMILES for 4-hydroxyheptyl 2-hydroxypropanoate is CCCC(O)CCCOC(=O)C(C)O.
What is the InChIKey of 4-hydroxyheptyl 2-hydroxypropanoate?
The InChIKey is DAFRNJWMKKWNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4/c1-3-5-9(12)6-4-7-14-10(13)8(2)11/h8-9,11-12H,3-7H2,1-2H3.
What are the key properties of 4-hydroxyheptyl 2-hydroxypropanoate?
4-hydroxyheptyl 2-hydroxypropanoate has a molecular weight of 204.27 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxyheptyl 2-hydroxypropanoate is sourced from PubChem (CID 91538962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).