heptyl 2-hydroxybutanoate

C11H22O3 — CID 71460894

IUPACheptyl 2-hydroxybutanoate
SMILESCCCCCCCOC(=O)C(O)CC
InChIInChI=1S/C11H22O3/c1-3-5-6-7-8-9-14-11(13)10(12)4-2/h10,12H,3-9H2,1-2H3
InChIKeyKZNUJPSEWPKHFK-UHFFFAOYSA-N
MW202.29 g/mol
LogP2.27
Rot. Bonds8

About heptyl 2-hydroxybutanoate

heptyl 2-hydroxybutanoate (PubChem CID 71460894) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is heptyl 2-hydroxybutanoate.

Molecular Properties

Compound Nameheptyl 2-hydroxybutanoate
PubChem CID71460894
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Nameheptyl 2-hydroxybutanoate
SMILESCCCCCCCOC(=O)C(O)CC
InChIInChI=1S/C11H22O3/c1-3-5-6-7-8-9-14-11(13)10(12)4-2/h10,12H,3-9H2,1-2H3
InChIKeyKZNUJPSEWPKHFK-UHFFFAOYSA-N
XLogP2.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 heptyl 2-hydroxybutanoate?
The IUPAC name of heptyl 2-hydroxybutanoate (CID 71460894) is heptyl 2-hydroxybutanoate.
What is the SMILES notation for heptyl 2-hydroxybutanoate?
The canonical SMILES for heptyl 2-hydroxybutanoate is CCCCCCCOC(=O)C(O)CC.
What is the InChIKey of heptyl 2-hydroxybutanoate?
The InChIKey is KZNUJPSEWPKHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3/c1-3-5-6-7-8-9-14-11(13)10(12)4-2/h10,12H,3-9H2,1-2H3.
What are the key properties of heptyl 2-hydroxybutanoate?
heptyl 2-hydroxybutanoate has a molecular weight of 202.29 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-hydroxybutanoate is sourced from PubChem (CID 71460894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).