(3-hydroxy-2-methylidenenonyl) acetate

C12H22O3 — CID 101045153

IUPAC(3-hydroxy-2-methylidenenonyl) acetate
SMILESC=C(COC(C)=O)C(O)CCCCCC
InChIInChI=1S/C12H22O3/c1-4-5-6-7-8-12(14)10(2)9-15-11(3)13/h12,14H,2,4-9H2,1,3H3
InChIKeyAGYJIIHSFQIMHX-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.44
Rot. Bonds8

About (3-hydroxy-2-methylidenenonyl) acetate

(3-hydroxy-2-methylidenenonyl) acetate (PubChem CID 101045153) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (3-hydroxy-2-methylidenenonyl) acetate.

Molecular Properties

Compound Name(3-hydroxy-2-methylidenenonyl) acetate
PubChem CID101045153
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(3-hydroxy-2-methylidenenonyl) acetate
SMILESC=C(COC(C)=O)C(O)CCCCCC
InChIInChI=1S/C12H22O3/c1-4-5-6-7-8-12(14)10(2)9-15-11(3)13/h12,14H,2,4-9H2,1,3H3
InChIKeyAGYJIIHSFQIMHX-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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-hydroxy-3-methylideneundecan-2-one
CID 102477580
ethyl (2S)-2-hydroxytetracosanoate
CID 98049873
3-hydroxydecan-2-one
CID 12524096
2-hydroxytridecyl acetate
CID 170716401
ethyl acetate;decakis(heptane)
CID 173339657
ethyl acetate;pentakis(heptane)
CID 173012961
dodecane;ethyl acetate
CID 173033257
octacosyl 2-hydroxyoctadecanoate
CID 152554946
octadecyl 2-hydroxydocosanoate
CID 22753830
ethyl 2-hydroxyheptanoate
CID 12743783
2-hydroxyoctadecanamide
CID 14598043
ethyl acetate;(hexane)
CID 173056685

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2-methylidenenonyl) acetate?
The IUPAC name of (3-hydroxy-2-methylidenenonyl) acetate (CID 101045153) is (3-hydroxy-2-methylidenenonyl) acetate.
What is the SMILES notation for (3-hydroxy-2-methylidenenonyl) acetate?
The canonical SMILES for (3-hydroxy-2-methylidenenonyl) acetate is C=C(COC(C)=O)C(O)CCCCCC.
What is the InChIKey of (3-hydroxy-2-methylidenenonyl) acetate?
The InChIKey is AGYJIIHSFQIMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-4-5-6-7-8-12(14)10(2)9-15-11(3)13/h12,14H,2,4-9H2,1,3H3.
What are the key properties of (3-hydroxy-2-methylidenenonyl) acetate?
(3-hydroxy-2-methylidenenonyl) acetate 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 (3-hydroxy-2-methylidenenonyl) acetate is sourced from PubChem (CID 101045153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).