ethyl (7R)-7-hydroxy-2-methylidenedodecanoate

C15H28O3 — CID 15258413

IUPACethyl (7R)-7-hydroxy-2-methylidenedodecanoate
SMILESC=C(CCCC[C@H](O)CCCCC)C(=O)OCC
InChIInChI=1S/C15H28O3/c1-4-6-7-11-14(16)12-9-8-10-13(3)15(17)18-5-2/h14,16H,3-12H2,1-2H3/t14-/m1/s1
InChIKeyHWNUUMDWSRKHNH-CQSZACIVSA-N
MW256.39 g/mol
LogP3.61
Rot. Bonds11

About ethyl (7R)-7-hydroxy-2-methylidenedodecanoate

ethyl (7R)-7-hydroxy-2-methylidenedodecanoate (PubChem CID 15258413) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is ethyl (7R)-7-hydroxy-2-methylidenedodecanoate.

Molecular Properties

Compound Nameethyl (7R)-7-hydroxy-2-methylidenedodecanoate
PubChem CID15258413
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Nameethyl (7R)-7-hydroxy-2-methylidenedodecanoate
SMILESC=C(CCCC[C@H](O)CCCCC)C(=O)OCC
InChIInChI=1S/C15H28O3/c1-4-6-7-11-14(16)12-9-8-10-13(3)15(17)18-5-2/h14,16H,3-12H2,1-2H3/t14-/m1/s1
InChIKeyHWNUUMDWSRKHNH-CQSZACIVSA-N
XLogP3.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.61
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 ethyl (7R)-7-hydroxy-2-methylidenedodecanoate?
The IUPAC name of ethyl (7R)-7-hydroxy-2-methylidenedodecanoate (CID 15258413) is ethyl (7R)-7-hydroxy-2-methylidenedodecanoate.
What is the SMILES notation for ethyl (7R)-7-hydroxy-2-methylidenedodecanoate?
The canonical SMILES for ethyl (7R)-7-hydroxy-2-methylidenedodecanoate is C=C(CCCC[C@H](O)CCCCC)C(=O)OCC.
What is the InChIKey of ethyl (7R)-7-hydroxy-2-methylidenedodecanoate?
The InChIKey is HWNUUMDWSRKHNH-CQSZACIVSA-N. The full InChI is InChI=1S/C15H28O3/c1-4-6-7-11-14(16)12-9-8-10-13(3)15(17)18-5-2/h14,16H,3-12H2,1-2H3/t14-/m1/s1.
What are the key properties of ethyl (7R)-7-hydroxy-2-methylidenedodecanoate?
ethyl (7R)-7-hydroxy-2-methylidenedodecanoate has a molecular weight of 256.39 g/mol, XLogP of 3.61, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7R)-7-hydroxy-2-methylidenedodecanoate is sourced from PubChem (CID 15258413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).