ethyl 3,3-dimethylhex-5-enoate

C10H18O2 — CID 13119653

IUPACethyl 3,3-dimethylhex-5-enoate
SMILESC=CCC(C)(C)CC(=O)OCC
InChIInChI=1S/C10H18O2/c1-5-7-10(3,4)8-9(11)12-6-2/h5H,1,6-8H2,2-4H3
InChIKeyWHUTXEQWNRQMTP-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.54
Rot. Bonds5

About ethyl 3,3-dimethylhex-5-enoate

ethyl 3,3-dimethylhex-5-enoate (PubChem CID 13119653) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is ethyl 3,3-dimethylhex-5-enoate.

Molecular Properties

Compound Nameethyl 3,3-dimethylhex-5-enoate
PubChem CID13119653
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Nameethyl 3,3-dimethylhex-5-enoate
SMILESC=CCC(C)(C)CC(=O)OCC
InChIInChI=1S/C10H18O2/c1-5-7-10(3,4)8-9(11)12-6-2/h5H,1,6-8H2,2-4H3
InChIKeyWHUTXEQWNRQMTP-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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 ethyl 3,3-dimethylhex-5-enoate?
The IUPAC name of ethyl 3,3-dimethylhex-5-enoate (CID 13119653) is ethyl 3,3-dimethylhex-5-enoate.
What is the SMILES notation for ethyl 3,3-dimethylhex-5-enoate?
The canonical SMILES for ethyl 3,3-dimethylhex-5-enoate is C=CCC(C)(C)CC(=O)OCC.
What is the InChIKey of ethyl 3,3-dimethylhex-5-enoate?
The InChIKey is WHUTXEQWNRQMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-7-10(3,4)8-9(11)12-6-2/h5H,1,6-8H2,2-4H3.
What are the key properties of ethyl 3,3-dimethylhex-5-enoate?
ethyl 3,3-dimethylhex-5-enoate has a molecular weight of 170.25 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethylhex-5-enoate is sourced from PubChem (CID 13119653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).