butyl 6-hydroxy-4-methylhexanoate

C11H22O3 — CID 121221640

IUPACbutyl 6-hydroxy-4-methylhexanoate
SMILESCCCCOC(=O)CCC(C)CCO
InChIInChI=1S/C11H22O3/c1-3-4-9-14-11(13)6-5-10(2)7-8-12/h10,12H,3-9H2,1-2H3
InChIKeyXSKIBJHSKUGFOX-UHFFFAOYSA-N
MW202.29 g/mol
LogP2.13
Rot. Bonds8

About butyl 6-hydroxy-4-methylhexanoate

butyl 6-hydroxy-4-methylhexanoate (PubChem CID 121221640) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is butyl 6-hydroxy-4-methylhexanoate.

Molecular Properties

Compound Namebutyl 6-hydroxy-4-methylhexanoate
PubChem CID121221640
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Namebutyl 6-hydroxy-4-methylhexanoate
SMILESCCCCOC(=O)CCC(C)CCO
InChIInChI=1S/C11H22O3/c1-3-4-9-14-11(13)6-5-10(2)7-8-12/h10,12H,3-9H2,1-2H3
InChIKeyXSKIBJHSKUGFOX-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
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 butyl 6-hydroxy-4-methylhexanoate?
The IUPAC name of butyl 6-hydroxy-4-methylhexanoate (CID 121221640) is butyl 6-hydroxy-4-methylhexanoate.
What is the SMILES notation for butyl 6-hydroxy-4-methylhexanoate?
The canonical SMILES for butyl 6-hydroxy-4-methylhexanoate is CCCCOC(=O)CCC(C)CCO.
What is the InChIKey of butyl 6-hydroxy-4-methylhexanoate?
The InChIKey is XSKIBJHSKUGFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3/c1-3-4-9-14-11(13)6-5-10(2)7-8-12/h10,12H,3-9H2,1-2H3.
What are the key properties of butyl 6-hydroxy-4-methylhexanoate?
butyl 6-hydroxy-4-methylhexanoate has a molecular weight of 202.29 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-hydroxy-4-methylhexanoate is sourced from PubChem (CID 121221640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).