[(E)-5-hydroxy-2,6-dimethylhept-3-en-2-yl] acetate

C11H20O3 — CID 11138114

IUPAC[(E)-5-hydroxy-2,6-dimethylhept-3-en-2-yl] acetate
SMILESCC(=O)OC(C)(C)/C=C/C(O)C(C)C
InChIInChI=1S/C11H20O3/c1-8(2)10(13)6-7-11(4,5)14-9(3)12/h6-8,10,13H,1-5H3/b7-6+
InChIKeyVXDUFFQPDICNAS-VOTSOKGWSA-N
MW200.28 g/mol
LogP1.90
Rot. Bonds4

About [(E)-5-hydroxy-2,6-dimethylhept-3-en-2-yl] acetate

[(E)-5-hydroxy-2,6-dimethylhept-3-en-2-yl] acetate (PubChem CID 11138114) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is [(E)-5-hydroxy-2,6-dimethylhept-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(E)-5-hydroxy-2,6-dimethylhept-3-en-2-yl] acetate
PubChem CID11138114
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name[(E)-5-hydroxy-2,6-dimethylhept-3-en-2-yl] acetate
SMILESCC(=O)OC(C)(C)/C=C/C(O)C(C)C
InChIInChI=1S/C11H20O3/c1-8(2)10(13)6-7-11(4,5)14-9(3)12/h6-8,10,13H,1-5H3/b7-6+
InChIKeyVXDUFFQPDICNAS-VOTSOKGWSA-N
XLogP1.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.90
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 [(E)-5-hydroxy-2,6-dimethylhept-3-en-2-yl] acetate?
The IUPAC name of [(E)-5-hydroxy-2,6-dimethylhept-3-en-2-yl] acetate (CID 11138114) is [(E)-5-hydroxy-2,6-dimethylhept-3-en-2-yl] acetate.
What is the SMILES notation for [(E)-5-hydroxy-2,6-dimethylhept-3-en-2-yl] acetate?
The canonical SMILES for [(E)-5-hydroxy-2,6-dimethylhept-3-en-2-yl] acetate is CC(=O)OC(C)(C)/C=C/C(O)C(C)C.
What is the InChIKey of [(E)-5-hydroxy-2,6-dimethylhept-3-en-2-yl] acetate?
The InChIKey is VXDUFFQPDICNAS-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H20O3/c1-8(2)10(13)6-7-11(4,5)14-9(3)12/h6-8,10,13H,1-5H3/b7-6+.
What are the key properties of [(E)-5-hydroxy-2,6-dimethylhept-3-en-2-yl] acetate?
[(E)-5-hydroxy-2,6-dimethylhept-3-en-2-yl] acetate has a molecular weight of 200.28 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-hydroxy-2,6-dimethylhept-3-en-2-yl] acetate is sourced from PubChem (CID 11138114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).