methyl 3-ethyl-2-methylhex-2-enoate

C10H18O2 — CID 175016517

IUPACmethyl 3-ethyl-2-methylhex-2-enoate
SMILESCCCC(CC)=C(C)C(=O)OC
InChIInChI=1S/C10H18O2/c1-5-7-9(6-2)8(3)10(11)12-4/h5-7H2,1-4H3
InChIKeyQGQJPAJHQASFDV-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.69
Rot. Bonds4

About methyl 3-ethyl-2-methylhex-2-enoate

methyl 3-ethyl-2-methylhex-2-enoate (PubChem CID 175016517) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is methyl 3-ethyl-2-methylhex-2-enoate.

Molecular Properties

Compound Namemethyl 3-ethyl-2-methylhex-2-enoate
PubChem CID175016517
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Namemethyl 3-ethyl-2-methylhex-2-enoate
SMILESCCCC(CC)=C(C)C(=O)OC
InChIInChI=1S/C10H18O2/c1-5-7-9(6-2)8(3)10(11)12-4/h5-7H2,1-4H3
InChIKeyQGQJPAJHQASFDV-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-2-methylhex-2-enoate?
The IUPAC name of methyl 3-ethyl-2-methylhex-2-enoate (CID 175016517) is methyl 3-ethyl-2-methylhex-2-enoate.
What is the SMILES notation for methyl 3-ethyl-2-methylhex-2-enoate?
The canonical SMILES for methyl 3-ethyl-2-methylhex-2-enoate is CCCC(CC)=C(C)C(=O)OC.
What is the InChIKey of methyl 3-ethyl-2-methylhex-2-enoate?
The InChIKey is QGQJPAJHQASFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-7-9(6-2)8(3)10(11)12-4/h5-7H2,1-4H3.
What are the key properties of methyl 3-ethyl-2-methylhex-2-enoate?
methyl 3-ethyl-2-methylhex-2-enoate has a molecular weight of 170.25 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-2-methylhex-2-enoate is sourced from PubChem (CID 175016517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).