ethyl 6-hydroxyhexanoate;2-ethyl-6-hydroxyhexanoic acid

C16H32O6 — CID 87401708

IUPACethyl 6-hydroxyhexanoate;2-ethyl-6-hydroxyhexanoic acid
SMILESCCC(CCCCO)C(=O)O.CCOC(=O)CCCCCO
InChIInChI=1S/2C8H16O3/c1-2-11-8(10)6-4-3-5-7-9;1-2-7(8(10)11)5-3-4-6-9/h9H,2-7H2,1H3;7,9H,2-6H2,1H3,(H,10,11)
InChIKeyBOOQZXRSDOBKSV-UHFFFAOYSA-N
MW320.43 g/mol
LogP2.36
Rot. Bonds12

About ethyl 6-hydroxyhexanoate;2-ethyl-6-hydroxyhexanoic acid

ethyl 6-hydroxyhexanoate;2-ethyl-6-hydroxyhexanoic acid (PubChem CID 87401708) has the molecular formula C16H32O6 and a molecular weight of 320.43 g/mol. Its IUPAC name is ethyl 6-hydroxyhexanoate;2-ethyl-6-hydroxyhexanoic acid.

Molecular Properties

Compound Nameethyl 6-hydroxyhexanoate;2-ethyl-6-hydroxyhexanoic acid
PubChem CID87401708
Molecular FormulaC16H32O6
Molecular Weight320.43 g/mol
Exact Mass320.22
IUPAC Nameethyl 6-hydroxyhexanoate;2-ethyl-6-hydroxyhexanoic acid
SMILESCCC(CCCCO)C(=O)O.CCOC(=O)CCCCCO
InChIInChI=1S/2C8H16O3/c1-2-11-8(10)6-4-3-5-7-9;1-2-7(8(10)11)5-3-4-6-9/h9H,2-7H2,1H3;7,9H,2-6H2,1H3,(H,10,11)
InChIKeyBOOQZXRSDOBKSV-UHFFFAOYSA-N
XLogP2.36
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-hydroxyhexanoate;2-ethyl-6-hydroxyhexanoic acid?
The IUPAC name of ethyl 6-hydroxyhexanoate;2-ethyl-6-hydroxyhexanoic acid (CID 87401708) is ethyl 6-hydroxyhexanoate;2-ethyl-6-hydroxyhexanoic acid.
What is the SMILES notation for ethyl 6-hydroxyhexanoate;2-ethyl-6-hydroxyhexanoic acid?
The canonical SMILES for ethyl 6-hydroxyhexanoate;2-ethyl-6-hydroxyhexanoic acid is CCC(CCCCO)C(=O)O.CCOC(=O)CCCCCO.
What is the InChIKey of ethyl 6-hydroxyhexanoate;2-ethyl-6-hydroxyhexanoic acid?
The InChIKey is BOOQZXRSDOBKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H16O3/c1-2-11-8(10)6-4-3-5-7-9;1-2-7(8(10)11)5-3-4-6-9/h9H,2-7H2,1H3;7,9H,2-6H2,1H3,(H,10,11).
What are the key properties of ethyl 6-hydroxyhexanoate;2-ethyl-6-hydroxyhexanoic acid?
ethyl 6-hydroxyhexanoate;2-ethyl-6-hydroxyhexanoic acid has a molecular weight of 320.43 g/mol, XLogP of 2.36, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-hydroxyhexanoate;2-ethyl-6-hydroxyhexanoic acid is sourced from PubChem (CID 87401708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).