(2-ethyl-6-methylhept-5-enyl) 3-methylbut-2-enoate

C15H26O2 — CID 21156118

IUPAC(2-ethyl-6-methylhept-5-enyl) 3-methylbut-2-enoate
SMILESCCC(CCC=C(C)C)COC(=O)C=C(C)C
InChIInChI=1S/C15H26O2/c1-6-14(9-7-8-12(2)3)11-17-15(16)10-13(4)5/h8,10,14H,6-7,9,11H2,1-5H3
InChIKeyVIPXZASTQGEMJC-UHFFFAOYSA-N
MW238.37 g/mol
LogP4.27
Rot. Bonds7

About (2-ethyl-6-methylhept-5-enyl) 3-methylbut-2-enoate

(2-ethyl-6-methylhept-5-enyl) 3-methylbut-2-enoate (PubChem CID 21156118) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (2-ethyl-6-methylhept-5-enyl) 3-methylbut-2-enoate.

Molecular Properties

Compound Name(2-ethyl-6-methylhept-5-enyl) 3-methylbut-2-enoate
PubChem CID21156118
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(2-ethyl-6-methylhept-5-enyl) 3-methylbut-2-enoate
SMILESCCC(CCC=C(C)C)COC(=O)C=C(C)C
InChIInChI=1S/C15H26O2/c1-6-14(9-7-8-12(2)3)11-17-15(16)10-13(4)5/h8,10,14H,6-7,9,11H2,1-5H3
InChIKeyVIPXZASTQGEMJC-UHFFFAOYSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-6-methylhept-5-enyl) 3-methylbut-2-enoate?
The IUPAC name of (2-ethyl-6-methylhept-5-enyl) 3-methylbut-2-enoate (CID 21156118) is (2-ethyl-6-methylhept-5-enyl) 3-methylbut-2-enoate.
What is the SMILES notation for (2-ethyl-6-methylhept-5-enyl) 3-methylbut-2-enoate?
The canonical SMILES for (2-ethyl-6-methylhept-5-enyl) 3-methylbut-2-enoate is CCC(CCC=C(C)C)COC(=O)C=C(C)C.
What is the InChIKey of (2-ethyl-6-methylhept-5-enyl) 3-methylbut-2-enoate?
The InChIKey is VIPXZASTQGEMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-6-14(9-7-8-12(2)3)11-17-15(16)10-13(4)5/h8,10,14H,6-7,9,11H2,1-5H3.
What are the key properties of (2-ethyl-6-methylhept-5-enyl) 3-methylbut-2-enoate?
(2-ethyl-6-methylhept-5-enyl) 3-methylbut-2-enoate has a molecular weight of 238.37 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-6-methylhept-5-enyl) 3-methylbut-2-enoate is sourced from PubChem (CID 21156118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).