[(2Z)-3-(hydroxymethyl)-7-methylocta-2,6-dienyl] acetate

C12H20O3 — CID 91751382

IUPAC[(2Z)-3-(hydroxymethyl)-7-methylocta-2,6-dienyl] acetate
SMILESCC(=O)OC/C=C(\CO)CCC=C(C)C
InChIInChI=1S/C12H20O3/c1-10(2)5-4-6-12(9-13)7-8-15-11(3)14/h5,7,13H,4,6,8-9H2,1-3H3/b12-7-
InChIKeyYSJLKCJDEAYOME-GHXNOFRVSA-N
MW212.29 g/mol
LogP2.21
Rot. Bonds6

About [(2Z)-3-(hydroxymethyl)-7-methylocta-2,6-dienyl] acetate

[(2Z)-3-(hydroxymethyl)-7-methylocta-2,6-dienyl] acetate (PubChem CID 91751382) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is [(2Z)-3-(hydroxymethyl)-7-methylocta-2,6-dienyl] acetate.

Molecular Properties

Compound Name[(2Z)-3-(hydroxymethyl)-7-methylocta-2,6-dienyl] acetate
PubChem CID91751382
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name[(2Z)-3-(hydroxymethyl)-7-methylocta-2,6-dienyl] acetate
SMILESCC(=O)OC/C=C(\CO)CCC=C(C)C
InChIInChI=1S/C12H20O3/c1-10(2)5-4-6-12(9-13)7-8-15-11(3)14/h5,7,13H,4,6,8-9H2,1-3H3/b12-7-
InChIKeyYSJLKCJDEAYOME-GHXNOFRVSA-N
XLogP2.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2Z)-3-(hydroxymethyl)-7-methylocta-2,6-dienyl] acetate?
The IUPAC name of [(2Z)-3-(hydroxymethyl)-7-methylocta-2,6-dienyl] acetate (CID 91751382) is [(2Z)-3-(hydroxymethyl)-7-methylocta-2,6-dienyl] acetate.
What is the SMILES notation for [(2Z)-3-(hydroxymethyl)-7-methylocta-2,6-dienyl] acetate?
The canonical SMILES for [(2Z)-3-(hydroxymethyl)-7-methylocta-2,6-dienyl] acetate is CC(=O)OC/C=C(\CO)CCC=C(C)C.
What is the InChIKey of [(2Z)-3-(hydroxymethyl)-7-methylocta-2,6-dienyl] acetate?
The InChIKey is YSJLKCJDEAYOME-GHXNOFRVSA-N. The full InChI is InChI=1S/C12H20O3/c1-10(2)5-4-6-12(9-13)7-8-15-11(3)14/h5,7,13H,4,6,8-9H2,1-3H3/b12-7-.
What are the key properties of [(2Z)-3-(hydroxymethyl)-7-methylocta-2,6-dienyl] acetate?
[(2Z)-3-(hydroxymethyl)-7-methylocta-2,6-dienyl] acetate has a molecular weight of 212.29 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-3-(hydroxymethyl)-7-methylocta-2,6-dienyl] acetate is sourced from PubChem (CID 91751382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).