methyl 2-ethyl-3,3-dimethylpent-4-enoate

C10H18O2 — CID 13321422

IUPACmethyl 2-ethyl-3,3-dimethylpent-4-enoate
SMILESC=CC(C)(C)C(CC)C(=O)OC
InChIInChI=1S/C10H18O2/c1-6-8(9(11)12-5)10(3,4)7-2/h7-8H,2,6H2,1,3-5H3
InChIKeyZBNKYMBWHXVVNT-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.40
Rot. Bonds4

About methyl 2-ethyl-3,3-dimethylpent-4-enoate

methyl 2-ethyl-3,3-dimethylpent-4-enoate (PubChem CID 13321422) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is methyl 2-ethyl-3,3-dimethylpent-4-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-3,3-dimethylpent-4-enoate
PubChem CID13321422
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Namemethyl 2-ethyl-3,3-dimethylpent-4-enoate
SMILESC=CC(C)(C)C(CC)C(=O)OC
InChIInChI=1S/C10H18O2/c1-6-8(9(11)12-5)10(3,4)7-2/h7-8H,2,6H2,1,3-5H3
InChIKeyZBNKYMBWHXVVNT-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
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 methyl 2-ethyl-3,3-dimethylpent-4-enoate?
The IUPAC name of methyl 2-ethyl-3,3-dimethylpent-4-enoate (CID 13321422) is methyl 2-ethyl-3,3-dimethylpent-4-enoate.
What is the SMILES notation for methyl 2-ethyl-3,3-dimethylpent-4-enoate?
The canonical SMILES for methyl 2-ethyl-3,3-dimethylpent-4-enoate is C=CC(C)(C)C(CC)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-3,3-dimethylpent-4-enoate?
The InChIKey is ZBNKYMBWHXVVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-6-8(9(11)12-5)10(3,4)7-2/h7-8H,2,6H2,1,3-5H3.
What are the key properties of methyl 2-ethyl-3,3-dimethylpent-4-enoate?
methyl 2-ethyl-3,3-dimethylpent-4-enoate has a molecular weight of 170.25 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-3,3-dimethylpent-4-enoate is sourced from PubChem (CID 13321422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).