hexyl 3-hydroxy-2-methylidenepentanoate

C12H22O3 — CID 54133247

IUPAChexyl 3-hydroxy-2-methylidenepentanoate
SMILESC=C(C(=O)OCCCCCC)C(O)CC
InChIInChI=1S/C12H22O3/c1-4-6-7-8-9-15-12(14)10(3)11(13)5-2/h11,13H,3-9H2,1-2H3
InChIKeyNVVKBKIQNIINHG-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.44
Rot. Bonds8

About hexyl 3-hydroxy-2-methylidenepentanoate

hexyl 3-hydroxy-2-methylidenepentanoate (PubChem CID 54133247) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is hexyl 3-hydroxy-2-methylidenepentanoate.

Molecular Properties

Compound Namehexyl 3-hydroxy-2-methylidenepentanoate
PubChem CID54133247
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Namehexyl 3-hydroxy-2-methylidenepentanoate
SMILESC=C(C(=O)OCCCCCC)C(O)CC
InChIInChI=1S/C12H22O3/c1-4-6-7-8-9-15-12(14)10(3)11(13)5-2/h11,13H,3-9H2,1-2H3
InChIKeyNVVKBKIQNIINHG-UHFFFAOYSA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexyl 3-hydroxy-2-methylidenepentanoate?
The IUPAC name of hexyl 3-hydroxy-2-methylidenepentanoate (CID 54133247) is hexyl 3-hydroxy-2-methylidenepentanoate.
What is the SMILES notation for hexyl 3-hydroxy-2-methylidenepentanoate?
The canonical SMILES for hexyl 3-hydroxy-2-methylidenepentanoate is C=C(C(=O)OCCCCCC)C(O)CC.
What is the InChIKey of hexyl 3-hydroxy-2-methylidenepentanoate?
The InChIKey is NVVKBKIQNIINHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-4-6-7-8-9-15-12(14)10(3)11(13)5-2/h11,13H,3-9H2,1-2H3.
What are the key properties of hexyl 3-hydroxy-2-methylidenepentanoate?
hexyl 3-hydroxy-2-methylidenepentanoate has a molecular weight of 214.30 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-hydroxy-2-methylidenepentanoate is sourced from PubChem (CID 54133247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).