2,2-dimethylhex-5-en-3-yl acetate

C10H18O2 — CID 13429792

IUPAC2,2-dimethylhex-5-en-3-yl acetate
SMILESC=CCC(OC(C)=O)C(C)(C)C
InChIInChI=1S/C10H18O2/c1-6-7-9(10(3,4)5)12-8(2)11/h6,9H,1,7H2,2-5H3
InChIKeyXBPWLNMIEYQPEW-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.54
Rot. Bonds3

About 2,2-dimethylhex-5-en-3-yl acetate

2,2-dimethylhex-5-en-3-yl acetate (PubChem CID 13429792) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 2,2-dimethylhex-5-en-3-yl acetate.

Molecular Properties

Compound Name2,2-dimethylhex-5-en-3-yl acetate
PubChem CID13429792
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name2,2-dimethylhex-5-en-3-yl acetate
SMILESC=CCC(OC(C)=O)C(C)(C)C
InChIInChI=1S/C10H18O2/c1-6-7-9(10(3,4)5)12-8(2)11/h6,9H,1,7H2,2-5H3
InChIKeyXBPWLNMIEYQPEW-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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 2,2-dimethylhex-5-en-3-yl acetate?
The IUPAC name of 2,2-dimethylhex-5-en-3-yl acetate (CID 13429792) is 2,2-dimethylhex-5-en-3-yl acetate.
What is the SMILES notation for 2,2-dimethylhex-5-en-3-yl acetate?
The canonical SMILES for 2,2-dimethylhex-5-en-3-yl acetate is C=CCC(OC(C)=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethylhex-5-en-3-yl acetate?
The InChIKey is XBPWLNMIEYQPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-6-7-9(10(3,4)5)12-8(2)11/h6,9H,1,7H2,2-5H3.
What are the key properties of 2,2-dimethylhex-5-en-3-yl acetate?
2,2-dimethylhex-5-en-3-yl acetate has a molecular weight of 170.25 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylhex-5-en-3-yl acetate is sourced from PubChem (CID 13429792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).