hex-5-en-3-yl 2,2-dimethylpropanoate

C11H20O2 — CID 13429788

IUPAChex-5-en-3-yl 2,2-dimethylpropanoate
SMILESC=CCC(CC)OC(=O)C(C)(C)C
InChIInChI=1S/C11H20O2/c1-6-8-9(7-2)13-10(12)11(3,4)5/h6,9H,1,7-8H2,2-5H3
InChIKeyCPAOIAAJRAVLHO-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.93
Rot. Bonds4

About hex-5-en-3-yl 2,2-dimethylpropanoate

hex-5-en-3-yl 2,2-dimethylpropanoate (PubChem CID 13429788) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is hex-5-en-3-yl 2,2-dimethylpropanoate.

Molecular Properties

Compound Namehex-5-en-3-yl 2,2-dimethylpropanoate
PubChem CID13429788
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Namehex-5-en-3-yl 2,2-dimethylpropanoate
SMILESC=CCC(CC)OC(=O)C(C)(C)C
InChIInChI=1S/C11H20O2/c1-6-8-9(7-2)13-10(12)11(3,4)5/h6,9H,1,7-8H2,2-5H3
InChIKeyCPAOIAAJRAVLHO-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.93
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 hex-5-en-3-yl 2,2-dimethylpropanoate?
The IUPAC name of hex-5-en-3-yl 2,2-dimethylpropanoate (CID 13429788) is hex-5-en-3-yl 2,2-dimethylpropanoate.
What is the SMILES notation for hex-5-en-3-yl 2,2-dimethylpropanoate?
The canonical SMILES for hex-5-en-3-yl 2,2-dimethylpropanoate is C=CCC(CC)OC(=O)C(C)(C)C.
What is the InChIKey of hex-5-en-3-yl 2,2-dimethylpropanoate?
The InChIKey is CPAOIAAJRAVLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-6-8-9(7-2)13-10(12)11(3,4)5/h6,9H,1,7-8H2,2-5H3.
What are the key properties of hex-5-en-3-yl 2,2-dimethylpropanoate?
hex-5-en-3-yl 2,2-dimethylpropanoate has a molecular weight of 184.28 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-en-3-yl 2,2-dimethylpropanoate is sourced from PubChem (CID 13429788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).