1-hydroxyethyl 2-methylideneoctanoate

C11H20O3 — CID 87163204

IUPAC1-hydroxyethyl 2-methylideneoctanoate
SMILESC=C(CCCCCC)C(=O)OC(C)O
InChIInChI=1S/C11H20O3/c1-4-5-6-7-8-9(2)11(13)14-10(3)12/h10,12H,2,4-8H2,1,3H3
InChIKeyZXCPDIUNZMLDIF-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.39
Rot. Bonds7

About 1-hydroxyethyl 2-methylideneoctanoate

1-hydroxyethyl 2-methylideneoctanoate (PubChem CID 87163204) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 1-hydroxyethyl 2-methylideneoctanoate.

Molecular Properties

Compound Name1-hydroxyethyl 2-methylideneoctanoate
PubChem CID87163204
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name1-hydroxyethyl 2-methylideneoctanoate
SMILESC=C(CCCCCC)C(=O)OC(C)O
InChIInChI=1S/C11H20O3/c1-4-5-6-7-8-9(2)11(13)14-10(3)12/h10,12H,2,4-8H2,1,3H3
InChIKeyZXCPDIUNZMLDIF-UHFFFAOYSA-N
XLogP2.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxyethyl 2-methylideneoctanoate?
The IUPAC name of 1-hydroxyethyl 2-methylideneoctanoate (CID 87163204) is 1-hydroxyethyl 2-methylideneoctanoate.
What is the SMILES notation for 1-hydroxyethyl 2-methylideneoctanoate?
The canonical SMILES for 1-hydroxyethyl 2-methylideneoctanoate is C=C(CCCCCC)C(=O)OC(C)O.
What is the InChIKey of 1-hydroxyethyl 2-methylideneoctanoate?
The InChIKey is ZXCPDIUNZMLDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-4-5-6-7-8-9(2)11(13)14-10(3)12/h10,12H,2,4-8H2,1,3H3.
What are the key properties of 1-hydroxyethyl 2-methylideneoctanoate?
1-hydroxyethyl 2-methylideneoctanoate has a molecular weight of 200.28 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyethyl 2-methylideneoctanoate is sourced from PubChem (CID 87163204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).