[(3R)-4,4-dimethylhex-5-en-3-yl] acetate

C10H18O2 — CID 10975925

IUPAC[(3R)-4,4-dimethylhex-5-en-3-yl] acetate
SMILESC=CC(C)(C)[C@@H](CC)OC(C)=O
InChIInChI=1S/C10H18O2/c1-6-9(12-8(3)11)10(4,5)7-2/h7,9H,2,6H2,1,3-5H3/t9-/m1/s1
InChIKeyPGNDMZYHWCBZBL-SECBINFHSA-N
MW170.25 g/mol
LogP2.54
Rot. Bonds4

About [(3R)-4,4-dimethylhex-5-en-3-yl] acetate

[(3R)-4,4-dimethylhex-5-en-3-yl] acetate (PubChem CID 10975925) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is [(3R)-4,4-dimethylhex-5-en-3-yl] acetate.

Molecular Properties

Compound Name[(3R)-4,4-dimethylhex-5-en-3-yl] acetate
PubChem CID10975925
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name[(3R)-4,4-dimethylhex-5-en-3-yl] acetate
SMILESC=CC(C)(C)[C@@H](CC)OC(C)=O
InChIInChI=1S/C10H18O2/c1-6-9(12-8(3)11)10(4,5)7-2/h7,9H,2,6H2,1,3-5H3/t9-/m1/s1
InChIKeyPGNDMZYHWCBZBL-SECBINFHSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [(3R)-4,4-dimethylhex-5-en-3-yl] acetate?
The IUPAC name of [(3R)-4,4-dimethylhex-5-en-3-yl] acetate (CID 10975925) is [(3R)-4,4-dimethylhex-5-en-3-yl] acetate.
What is the SMILES notation for [(3R)-4,4-dimethylhex-5-en-3-yl] acetate?
The canonical SMILES for [(3R)-4,4-dimethylhex-5-en-3-yl] acetate is C=CC(C)(C)[C@@H](CC)OC(C)=O.
What is the InChIKey of [(3R)-4,4-dimethylhex-5-en-3-yl] acetate?
The InChIKey is PGNDMZYHWCBZBL-SECBINFHSA-N. The full InChI is InChI=1S/C10H18O2/c1-6-9(12-8(3)11)10(4,5)7-2/h7,9H,2,6H2,1,3-5H3/t9-/m1/s1.
What are the key properties of [(3R)-4,4-dimethylhex-5-en-3-yl] acetate?
[(3R)-4,4-dimethylhex-5-en-3-yl] acetate has a molecular weight of 170.25 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4,4-dimethylhex-5-en-3-yl] acetate is sourced from PubChem (CID 10975925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).