[3-ethyl-1-(3-methyl-4-oxohex-5-en-3-yl)oxypentan-3-yl] prop-2-enoate

C17H28O4 — CID 139548660

IUPAC[3-ethyl-1-(3-methyl-4-oxohex-5-en-3-yl)oxypentan-3-yl] prop-2-enoate
SMILESC=CC(=O)OC(CC)(CC)CCOC(C)(CC)C(=O)C=C
InChIInChI=1S/C17H28O4/c1-7-14(18)16(6,9-3)20-13-12-17(10-4,11-5)21-15(19)8-2/h7-8H,1-2,9-13H2,3-6H3
InChIKeyBNZBLBRTGWTFIW-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.60
Rot. Bonds11

About [3-ethyl-1-(3-methyl-4-oxohex-5-en-3-yl)oxypentan-3-yl] prop-2-enoate

[3-ethyl-1-(3-methyl-4-oxohex-5-en-3-yl)oxypentan-3-yl] prop-2-enoate (PubChem CID 139548660) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is [3-ethyl-1-(3-methyl-4-oxohex-5-en-3-yl)oxypentan-3-yl] prop-2-enoate.

Molecular Properties

Compound Name[3-ethyl-1-(3-methyl-4-oxohex-5-en-3-yl)oxypentan-3-yl] prop-2-enoate
PubChem CID139548660
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name[3-ethyl-1-(3-methyl-4-oxohex-5-en-3-yl)oxypentan-3-yl] prop-2-enoate
SMILESC=CC(=O)OC(CC)(CC)CCOC(C)(CC)C(=O)C=C
InChIInChI=1S/C17H28O4/c1-7-14(18)16(6,9-3)20-13-12-17(10-4,11-5)21-15(19)8-2/h7-8H,1-2,9-13H2,3-6H3
InChIKeyBNZBLBRTGWTFIW-UHFFFAOYSA-N
XLogP3.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [3-ethyl-1-(3-methyl-4-oxohex-5-en-3-yl)oxypentan-3-yl] prop-2-enoate?
The IUPAC name of [3-ethyl-1-(3-methyl-4-oxohex-5-en-3-yl)oxypentan-3-yl] prop-2-enoate (CID 139548660) is [3-ethyl-1-(3-methyl-4-oxohex-5-en-3-yl)oxypentan-3-yl] prop-2-enoate.
What is the SMILES notation for [3-ethyl-1-(3-methyl-4-oxohex-5-en-3-yl)oxypentan-3-yl] prop-2-enoate?
The canonical SMILES for [3-ethyl-1-(3-methyl-4-oxohex-5-en-3-yl)oxypentan-3-yl] prop-2-enoate is C=CC(=O)OC(CC)(CC)CCOC(C)(CC)C(=O)C=C.
What is the InChIKey of [3-ethyl-1-(3-methyl-4-oxohex-5-en-3-yl)oxypentan-3-yl] prop-2-enoate?
The InChIKey is BNZBLBRTGWTFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-7-14(18)16(6,9-3)20-13-12-17(10-4,11-5)21-15(19)8-2/h7-8H,1-2,9-13H2,3-6H3.
What are the key properties of [3-ethyl-1-(3-methyl-4-oxohex-5-en-3-yl)oxypentan-3-yl] prop-2-enoate?
[3-ethyl-1-(3-methyl-4-oxohex-5-en-3-yl)oxypentan-3-yl] prop-2-enoate has a molecular weight of 296.41 g/mol, XLogP of 3.60, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-1-(3-methyl-4-oxohex-5-en-3-yl)oxypentan-3-yl] prop-2-enoate is sourced from PubChem (CID 139548660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).