methyl (2S)-3-ethenylidene-2-hydroxydecanoate

C13H22O3 — CID 10633015

IUPACmethyl (2S)-3-ethenylidene-2-hydroxydecanoate
SMILESC=C=C(CCCCCCC)[C@H](O)C(=O)OC
InChIInChI=1S/C13H22O3/c1-4-6-7-8-9-10-11(5-2)12(14)13(15)16-3/h12,14H,2,4,6-10H2,1,3H3/t12-/m0/s1
InChIKeyGIWIPOFJOJAAFB-LBPRGKRZSA-N
MW226.32 g/mol
LogP2.59
Rot. Bonds8

About methyl (2S)-3-ethenylidene-2-hydroxydecanoate

methyl (2S)-3-ethenylidene-2-hydroxydecanoate (PubChem CID 10633015) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl (2S)-3-ethenylidene-2-hydroxydecanoate.

Molecular Properties

Compound Namemethyl (2S)-3-ethenylidene-2-hydroxydecanoate
PubChem CID10633015
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namemethyl (2S)-3-ethenylidene-2-hydroxydecanoate
SMILESC=C=C(CCCCCCC)[C@H](O)C(=O)OC
InChIInChI=1S/C13H22O3/c1-4-6-7-8-9-10-11(5-2)12(14)13(15)16-3/h12,14H,2,4,6-10H2,1,3H3/t12-/m0/s1
InChIKeyGIWIPOFJOJAAFB-LBPRGKRZSA-N
XLogP2.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.59
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 methyl (2S)-3-ethenylidene-2-hydroxydecanoate?
The IUPAC name of methyl (2S)-3-ethenylidene-2-hydroxydecanoate (CID 10633015) is methyl (2S)-3-ethenylidene-2-hydroxydecanoate.
What is the SMILES notation for methyl (2S)-3-ethenylidene-2-hydroxydecanoate?
The canonical SMILES for methyl (2S)-3-ethenylidene-2-hydroxydecanoate is C=C=C(CCCCCCC)[C@H](O)C(=O)OC.
What is the InChIKey of methyl (2S)-3-ethenylidene-2-hydroxydecanoate?
The InChIKey is GIWIPOFJOJAAFB-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H22O3/c1-4-6-7-8-9-10-11(5-2)12(14)13(15)16-3/h12,14H,2,4,6-10H2,1,3H3/t12-/m0/s1.
What are the key properties of methyl (2S)-3-ethenylidene-2-hydroxydecanoate?
methyl (2S)-3-ethenylidene-2-hydroxydecanoate has a molecular weight of 226.32 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-ethenylidene-2-hydroxydecanoate is sourced from PubChem (CID 10633015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).